# Test case based on ic050050asi20050113_112336.cif
# 
# Multiplicity ratio 10 does not divide multiplicity of a general
# position 36 -- this cannot be. at
# /home/saulius/src/cif-tools/trunk/CIFData/CIFCellContents.pm line 317.

data_mnncn 
loop_
_publ_author_name
      'Xiaohui Liu'
      'Manuel Krott'
      'Paul M\"uller'
      'Chunhua Hu'
      'Heiko Lueken'
      'Richard Dronskowski'
_publ_section_title
;
Synthesis, Crystal Structure, and Properties of MnNCN, the First
Carbodiimide of a Magnetic Transition Metal
;
_journal_name_full
   'Inorganic Chemistry'
_journal_volume          44
_journal_page_first      3001
_journal_page_last       3003
_journal_year            2005
 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Manganese carbodiimide' 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C Mn N2' 
_chemical_formula_weight          94.97 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            trigonal 
_symmetry_space_group_name_H-M    'R 3 2'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'y+2/3, x+1/3, -z+1/3' 
 'x-y+2/3, -y+1/3, -z+1/3' 
 '-x+2/3, -x+y+1/3, -z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 'y+1/3, x+2/3, -z+2/3' 
 'x-y+1/3, -y+2/3, -z+2/3' 
 '-x+1/3, -x+y+2/3, -z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-y+2/3, -x+1/3, z+1/3' 
 '-x+y+2/3, y+1/3, z+1/3' 
 'x+2/3, x-y+1/3, z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 '-y+1/3, -x+2/3, z+2/3' 
 '-x+y+1/3, y+2/3, z+2/3' 
 'x+1/3, x-y+2/3, z+2/3' 
 
_cell_length_a                    3.3583(4) 
_cell_length_b                    3.3583(4) 
_cell_length_c                    14.3468(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      140.13(3) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             'green' 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.376 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              135 
_exptl_absorpt_coefficient_mu     6.574 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             610 
_diffrn_reflns_av_R_equivalents   0.0506 
_diffrn_reflns_av_sigmaI/netI     0.0196 
_diffrn_reflns_limit_h_min        -4 
_diffrn_reflns_limit_h_max        4 
_diffrn_reflns_limit_k_min        -4 
_diffrn_reflns_limit_k_max        4 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          4.26 
_diffrn_reflns_theta_max          30.36 
_reflns_number_total              68 
_reflns_number_gt                 68 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          68 
_refine_ls_number_parameters      8 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0251 
_refine_ls_R_factor_gt            0.0251 
_refine_ls_wR_factor_ref          0.0594 
_refine_ls_wR_factor_gt           0.0593 
_refine_ls_goodness_of_fit_ref    1.166 
_refine_ls_restrained_S_all       1.166 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mn Mn 0.3333 0.6667 0.6667 0.0092(4) Uani 1 d S . . 
C C 0.0000 0.0000 0.5000 0.0085(11) Uani 1 d S . . 
N N 0.0000 0.0000 0.5855(3) 0.0115(8) Uani 1 d S . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Mn 0.0096(4) 0.0096(4) 0.0084(5) 0.000 0.000 0.0048(2) 
C 0.0063(16) 0.0063(16) 0.013(3) 0.000 0.000 0.0031(8) 
N 0.0122(12) 0.0122(12) 0.0101(15) 0.000 0.000 0.0061(6) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Mn N 2.262(2) . ? 
Mn N 2.262(2) 1_565 ? 
Mn N 2.262(2) 1_665 ? 
Mn N 2.262(2) 25_556 ? 
Mn N 2.262(2) 25_566 ? 
Mn N 2.262(2) 25_456 ? 
C N 1.227(4) 19_556 ? 
C N 1.227(4) . ? 
N Mn 2.262(2) 1_445 ? 
N Mn 2.262(2) 1_545 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N Mn N 95.88(12) . 1_565 ? 
N Mn N 95.88(11) . 1_665 ? 
N Mn N 95.88(11) 1_565 1_665 ? 
N Mn N 84.12(12) . 25_556 ? 
N Mn N 180.0 1_565 25_556 ? 
N Mn N 84.12(11) 1_665 25_556 ? 
N Mn N 179.999(1) . 25_566 ? 
N Mn N 84.12(12) 1_565 25_566 ? 
N Mn N 84.12(11) 1_665 25_566 ? 
N Mn N 95.88(12) 25_556 25_566 ? 
N Mn N 84.12(12) . 25_456 ? 
N Mn N 84.12(12) 1_565 25_456 ? 
N Mn N 180.0 1_665 25_456 ? 
N Mn N 95.88(11) 25_556 25_456 ? 
N Mn N 95.88(11) 25_566 25_456 ? 
N C N 180.0 19_556 . ? 
C N Mn 120.98(9) . 1_445 ? 
C N Mn 120.98(9) . 1_545 ? 
Mn N Mn 95.88(12) 1_445 1_545 ? 
C N Mn 120.98(9) . . ? 
Mn N Mn 95.88(12) 1_445 . ? 
Mn N Mn 95.88(12) 1_545 . ? 
 
_diffrn_measured_fraction_theta_max    0.313 
_diffrn_reflns_theta_full              30.36 
_diffrn_measured_fraction_theta_full   0.313 
_refine_diff_density_max    1.707 
_refine_diff_density_min   -0.401 
_refine_diff_density_rms    0.181 
