Rare-earth site splitting in Sm~3~MoO~7~
Barrier, N.; Gall, P.; Gougeon, P.; Acta Crystallographica Section C 63 (2007) i102–i104; doi:10.1107/S0108270107045416

data_2016244
_publ_section_title
;
 Rare-earth site splitting in Sm~3~MoO~7~
;
_journal_coeditor_code           FA3110
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i102
_journal_page_last               i104
_journal_paper_doi               10.1107/S0108270107045416
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Sm3 Mo O7'
_chemical_formula_moiety         'Mo O7 Sm3'
_chemical_formula_sum            'Mo O7 Sm3'
_chemical_formula_weight         658.99
_chemical_name_systematic
;
Trisamarium molybdenum heptaoxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.45000(10)
_cell_length_b                   7.54600(10)
_cell_length_c                   10.6766(2)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.99
_cell_measurement_theta_min      3.31
_cell_volume                     600.214(16)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17049
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    30.941
_exptl_absorpt_correction_T_max  0.3672
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.935
_refine_diff_density_min         -3.052
_refine_ls_abs_structure_details 'Flack (1983), 1593 Friedel pairs'
_refine_ls_abs_structure_Flack   0.491(17)
_refine_ls_extinction_coef       0.00317(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0216
_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^)+(0.014P)^2^+1.4858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                3438
_reflns_number_total             3719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3110.cif
_cod_data_source_block           I
_cod_database_code               2016244
_cod_database_fobs_code          2016244