Syntheses, structures and properties of three organic‒inorganic hybrid polyoxotungstates constructed from {Ni6PW9} building blocks: from isolated clusters to 2-D layers
Zhang, Zhong; Wang, Yue-Lin; Li, Hai-Lou; Sun, Ke-Ning; Yang, Guo-Yu; CrystEngComm 21 (2019) 2641–; doi:10.1039/C9CE00194H

data_7232485
_publ_section_title
;
 Syntheses, structures and properties of three organic--inorganic hybrid
 polyoxotungstates constructed from {Ni6PW9} building blocks: from
 isolated clusters to 2-D layers
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2641
_journal_paper_doi               10.1039/C9CE00194H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C32 H126 N18 Ni13 O98 P2 W18'
_chemical_formula_weight         6465.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-09-21 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.038(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3192(3)
_cell_length_b                   22.2133(6)
_cell_length_c                   24.4657(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6678.4(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.1311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.875
_exptl_absorpt_coefficient_mu    17.340
_exptl_crystal_density_diffrn    3.215
_exptl_crystal_F_000             5908
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.436
_refine_diff_density_min         -2.775
_refine_diff_density_rms         0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         11742
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+199.4867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7636
_reflns_number_total             11742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00194h1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7232485--7232487.cif.'
_cod_database_code               7232485
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.276
_shelx_res_checksum              8407