Synthesis, Crystal Structure, and Properties of MnNCN, the First Carbodiimide of a Magnetic Transition Metal
Xiaohui Liu; Manuel Krott; Paul Müller; Chunhua Hu; Heiko Lueken; Richard Dronskowski; Inorganic Chemistry 44 (2005) 3001–3003; doi:10.1021/ic050050a

data_1100721
_publ_section_title
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Synthesis, Crystal Structure, and Properties of MnNCN, the First

Carbodiimide of a Magnetic Transition Metal

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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3001
_journal_page_last               3003
_journal_paper_doi               10.1021/ic050050a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C Mn N2'
_chemical_formula_weight         94.97
_chemical_name_common            'Manganese carbodiimide'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   3.3583(4)
_cell_length_b                   3.3583(4)
_cell_length_c                   14.3468(19)
_cell_measurement_temperature    293(2)
_cell_volume                     140.13(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.313
_diffrn_measured_fraction_theta_max 0.313
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            610
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    6.574
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             135
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         68
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                68
_reflns_number_total             68
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050050asi20050113_112336.cif
_cod_data_source_block           mnncn
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1100721