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_7232487
_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            'C16.67 H32 N6.67 Ni5 O33.67 P0.67 W6'
_chemical_formula_weight         2281.78
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.5089(16)
_cell_length_b                   21.5089(16)
_cell_length_c                   58.751(5)
_cell_measurement_temperature    296(2)
_cell_volume                     23539(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            74581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.040
_exptl_absorpt_coefficient_mu    15.000
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_F_000             18756
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         6.018
_refine_diff_density_min         -3.364
_refine_diff_density_rms         0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9272
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+5053.5005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7287
_reflns_number_total             9272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00194h1.cif
_cod_data_source_block           3_a
_cod_depositor_comments
'Adding full bibliography for 7232485--7232487.cif.'
_cod_original_cell_volume        23539(4)
_cod_database_code               7232487
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.153
_shelx_estimated_absorpt_t_max   0.198
_shelx_res_checksum              26039