Two new hexa-Ni-substituted polyoxometalates in the form of an isolated cluster and 1-D chain: syntheses, structures, and properties
Sun, Jun-Jun; Wang, Yue-Lin; Yang, Guo-Yu; CrystEngComm  (2020) –; doi:10.1039/D0CE01446J

data_7241568
_publ_section_title
;
 Two new hexa-Ni-substituted polyoxometalates in the form of an isolated
 cluster and 1-D chain: syntheses, structures, and properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01446J
_journal_year                    2020
_chemical_formula_sum            'C72 H114 N20 Ni12 O78 P2 W18'
_chemical_formula_weight         6583.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.851(2)
_cell_length_b                   21.0544(19)
_cell_length_c                   16.7960(15)
_cell_measurement_reflns_used    7891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2029
_cell_measurement_theta_min      2.2832
_cell_volume                     7727.2(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0568
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.343
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    14.864
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    2.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6972
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0426P)^2^+101.2687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6404
_reflns_number_total             6972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01446j2.cif
_cod_data_source_block           1_a
_cod_database_code               7241568
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
 ?
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_shelx_res_checksum              22464