Synthesis and crystal structure of a new strontium nitridomolybdate oxide, Sr4[MoN4]O
Paul M. O'Meara; Marten G. Barker; Alexander J. Blake; Paul A. Cooke; Duncan H. Gregory; J. Chem. Soc., Dalton Trans.  (2000) 633–638; doi:10.1039/a907843f

data_7009007
_publ_section_title
;
 Synthesis and crystal structure of a new strontium nitridomolybdate
 oxide, Sr4[MoN4]O
;
_journal_issue                   5
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              633
_journal_page_last               638
_journal_paper_doi               10.1039/a907843f
_journal_year                    2000
_chemical_formula_moiety         'Sr4 Mo N4 O'
_chemical_formula_sum            'Mo N4 O Sr4'
_chemical_formula_weight         518.46
_chemical_name_common            'strontium nitridomolybdate oxide'
_chemical_name_systematic
;
tetra strontium oxonitridomolybdate (VI)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 102.08(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.951(11)
_cell_length_b                   14.694(12)
_cell_length_c                   10.715(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      13
_cell_volume                     1378(2)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer D092'
_diffrn_measurement_method
;
 'tetra strontium oxonitridomolybdate (VI)'
;
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3575
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    32.457
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
 'tetra strontium oxonitridomolybdate (VI)'
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    4.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.330
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+9.1933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                1963
_reflns_number_total             2532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907843f.txt
_cod_data_source_block           srmon42
_cod_original_sg_symbol_H-M      'P 2 1/m'
_cod_database_code               7009007