New Molybdenum(VI) Phosphates: Synthesis, Characterization, and Calculations of Centrosymmetric RbMoO2PO4 and Noncentrosymmetric Rb4Mo5P2O22
Ying Wang; Shilie Pan; Xin Su; Zhihua Yang; Lingyun Dong; Min Zhang; Inorganic Chemistry 52 (2013) 1488–1495; doi:10.1021/ic302246c

data_4333713
_publ_section_title
;
 New Molybdenum(VI) Phosphates: Synthesis, Characterization, and
 Calculations of Centrosymmetric RbMoO2PO4 and Noncentrosymmetric
 Rb4Mo5P2O22
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1488
_journal_page_last               1495
_journal_paper_doi               10.1021/ic302246c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Mo O6 P Rb'
_chemical_formula_weight         308.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_primary     direct
_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            16
_cell_length_a                   11.012(5)
_cell_length_b                   12.403(5)
_cell_length_c                   15.839(7)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.79
_cell_volume                     2163.3(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3118
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    11.616
_exptl_absorpt_correction_T_max  0.3357
_exptl_absorpt_correction_T_min  0.2362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    3.787
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0244P)^2^+43.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                563
_reflns_number_total             627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302246c_si_002_1.cif
_cod_data_source_block           RbMoO2PO4
_cod_original_sg_symbol_Hall     -F2uv2vw
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4333713