A series of organic‒inorganic hybrids based on lanthanide-substituted Dawson-type phosphotungstate dimers and copper‒en linkers
Zhao, Hai-Yan; Zhao, Jun-Wei; Yang, Bai-Feng; He, Huan; Yang, Guo-Yu; CrystEngComm 16 (2014) 2230–; doi:10.1039/c3ce42029a

data_7213998
_publ_section_title
;
 A series of organic--inorganic hybrids based on lanthanide-substituted
 Dawson-type phosphotungstate dimers and copper--en linkers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2230
_journal_paper_doi               10.1039/c3ce42029a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C20 H145 Cu N20 Na2 O148 P4 Tb W34'
_chemical_formula_weight         9677.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.647(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.2903(15)
_cell_length_b                   13.6014(3)
_cell_length_c                   22.1554(5)
_cell_measurement_reflns_used    28197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4590
_cell_measurement_theta_min      2.8737
_cell_volume                     14301.5(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61600
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    28.036
_exptl_absorpt_correction_T_max  0.1659
_exptl_absorpt_correction_T_min  0.0418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            deep-gray
_exptl_crystal_density_diffrn    4.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             17124
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.806
_refine_diff_density_min         -3.455
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         12847
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+805.8016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                10719
_reflns_number_total             12847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42029a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213998