New families of mixed alkaline-earth nitridomolybdates and nitridotungstates, (Ba,Sr)3[MN4] (M = Mo, W)
Baker, Charles F.; Barker, Marten G.; Blake, Alexander J.; Wilson, Claire; Gregory, Duncan H.; Journal of the Chemical Society, Dalton Transactions  (2002) 3961–3966; doi:10.1039/b206427h

data_7011982
_publ_section_title
;
 New families of mixed alkaline-earth nitridomolybdates and
 nitridotungstates, (Ba,Sr)3[MN4] (M = Mo, W)
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3961
_journal_page_last               3966
_journal_paper_doi               10.1039/b206427h
_journal_year                    2002
_chemical_formula_moiety         'Sr1.26 Ba1.74 Mo N4'
_chemical_formula_sum            'Ba1.74 Mo N4 Sr1.26'
_chemical_formula_weight         501.29
_chemical_name_common            'strontium barium nitridomolybdate'
_chemical_name_systematic
;
tri (strontium/barium) nitridomolybdate (VI)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   10.588(5)
_cell_length_b                   9.979(5)
_cell_length_c                   11.935(5)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      3.28
_cell_volume                     1261.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ATOMS 4.1 (Dowty, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11327
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    23.159
_exptl_absorpt_correction_T_max  0.302
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                1272
_reflns_number_total             1786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206427h.txt
_cod_data_source_block           srbamon4
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7011982