Preparation and structural characterisation of the trigonal nitridometalate Ba3MoN4
Francesconi, M. Grazia; Barker, Marten G.; Cooke, Paul A.; Blake, Alexander J.; Journal of the Chemical Society, Dalton Transactions  (2000) 1709–; doi:10.1039/a908546g

data_7009095
_publ_section_title
;
 Preparation and structural characterisation of the trigonal
 nitridometalate Ba3MoN4
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1709
_journal_paper_doi               10.1039/a908546g
_journal_year                    2000
_chemical_formula_moiety         'Ba3 Mo N4'
_chemical_formula_sum            'Ba3 Mo N4'
_chemical_formula_weight         564.00
_chemical_melting_point          ?
_chemical_name_common            'Barium molybdenum nitride'
_chemical_name_systematic        'tribarium molybdenum(VI) tetranitride'
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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            18
_cell_length_a                   18.422(3)
_cell_length_b                   18.422(3)
_cell_length_c                   10.405(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      10.4
_cell_volume                     3058.1(9)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_molecular_graphics    Cameron
_computing_publication_material  'WINGX ( )'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 ( )'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADI4 4-circle diffractometer D092'
_diffrn_measurement_method
'Scan width (omega) = 1.16, scan ratio 2theta:'
_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  0.149
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5538
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.852
_exptl_absorpt_correction_T_max  0.0812
_exptl_absorpt_correction_T_min  0.0227
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
' (Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.513
_exptl_crystal_density_meas      5.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.116
_refine_diff_density_max         3.132
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.571
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+26.7404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                1709
_reflns_number_total             1798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908546g.txt
_cod_data_source_block           ba3mon4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_original_sg_symbol_H-M      P31c
_cod_database_code               7009095