Influence of the Cation Size on the Framework Structures and Space Group Centricities in AMo2O5(SeO3)2 (A = Sr, Pb, and Ba)
Seung-Jin Oh; Dong Woo Lee; Kang Min Ok; Inorganic Chemistry 51 (2012) 5393–5399; doi:10.1021/ic3003564

data_4329125
_publ_section_title
;
 Influence of the Cation Size on the Framework Structures and Space Group
 Centricities in AMo2O5(SeO3)2 (A = Sr, Pb, and Ba)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5393
_journal_page_last               5399
_journal_paper_doi               10.1021/ic3003564
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Mo2 O11 Pb Se2'
_chemical_formula_weight         732.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-02-09T10:18:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.881(4)
_cell_angle_beta                 64.843(4)
_cell_angle_gamma                66.419(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8560(6)
_cell_length_b                   8.2307(6)
_cell_length_c                   8.8381(6)
_cell_measurement_temperature    200.0(2)
_cell_volume                     473.34(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1757
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    28.089
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.143
_exptl_crystal_description       rod
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.023
_refine_diff_density_max         3.436
_refine_diff_density_min         -2.933
_refine_diff_density_rms         0.626
_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   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                1431
_reflns_number_total             1757
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic3003564_si_002_2.cif
_cod_data_source_block           PbMo
_cod_database_code               4329125