The metallic compound Sr~0.44~La~0.56~Mo~5~O~8~
Gougeon, P.; Gall, P.; McCarroll, W. H.; Acta Crystallographica Section E 63 (2007) i119–i121; doi:10.1107/S1600536807014651

data_2213595
_publ_section_title
;
 The metallic compound Sr~0.44~La~0.56~Mo~5~O~8~
;
_journal_coeditor_code           WM2100
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i119
_journal_page_last               i121
_journal_paper_doi               10.1107/S1600536807014651
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Sr0.44 La0.56 Mo5 O8'
_chemical_formula_moiety         'La0.56 Mo5 O8 Sr0.44'
_chemical_formula_structural     '(La0.56 Sr0.44) (Mo5 O8)'
_chemical_formula_sum            'La0.56 Mo5 O8 Sr0.44'
_chemical_formula_weight         724.09
_chemical_name_systematic
;
Strontium lanthanum pentamolybdenum octaoxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5879(2)
_cell_length_b                   9.1041(2)
_cell_length_c                   9.9342(2)
_cell_measurement_reflns_used    11060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.04
_cell_measurement_theta_min      1.02
_cell_volume                     647.98(3)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14600
_diffrn_reflns_theta_full        37.03
_diffrn_reflns_theta_max         37.03
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.599
_exptl_absorpt_correction_T_max  0.6757
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1291
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.032
_refine_diff_density_max         3.227
_refine_diff_density_min         -2.619
_refine_ls_extinction_coef       0.00291(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2535
_reflns_number_total             3292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213595
_cod_database_fobs_code          2213595