Synthesis, Structural, Thermal, and Electronic Properties of Palmierite-Related Double Molybdate α-Cs2Pb(MoO4)2.
Solodovnikov, Sergey F.; Atuchin, Victor V.; Solodovnikova, Zoya A.; Khyzhun, Oleg Y.; Danylenko, Mykola I.; Pishchur, Denis P.; Plyusnin, Pavel E.; Pugachev, Alexey M.; Gavrilova, Tatiana A.; Yelisseyev, Alexander P.; Reshak, Ali H.; Alahmed, Zeyad A.; Habubi, Nadir F.; Inorganic chemistry 56 (2017) 3276–3286; doi:10.1021/acs.inorgchem.6b02653

data_4345595
_publ_section_title
;
 Synthesis, Structural, Thermal, and Electronic Properties of
 Palmierite-Related Double Molybdate \a-Cs2Pb(MoO4)2.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3276
_journal_page_last               3286
_journal_paper_doi               10.1021/acs.inorgchem.6b02653
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'Mo2 O8 Pb, 2(Cs)'
_chemical_formula_sum            'Cs2 Mo2 O8 Pb'
_chemical_formula_weight         792.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.037(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.3755(13)
_cell_length_b                   12.3123(8)
_cell_length_c                   16.8024(10)
_cell_measurement_reflns_used    28015
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      1.34
_cell_volume                     4006.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD diffractometer'
_diffrn_measurement_method       '\f scans, frame data integration'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28015
_diffrn_reflns_theta_full        36.35
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.405
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.988
_refine_diff_density_min         -3.914
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         9794
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          3.914
_refine_ls_shift/su_mean         0.567
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                4482
_reflns_number_total             9794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02653_si_001.cif
_cod_data_source_block           Cs2PbMo2O8
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4345595
_exptl_crystal_f_000'            5324.71
_exptl_absorpt_correction_t_min' 0.111