Exploring porosity in a flexible 3D organic-inorganic {ZnII3(4DPNDI)[W<sup>V</sup>(CN)<sub>8</sub>]<sub>2</sub>} coordination network.
Jędrzejowska, Katarzyna; Kobylarczyk, Jedrzej; Muzioł, Tadeusz M; Nowicka, Beata; Jędrzejowski, Damian; Matoga, Dariusz; Gaweł, Bartłomiej; Podgajny, Robert; Chemical communications (Cambridge, England) 60 (2024) 10704–10707; doi:10.1039/d4cc03141e

data_7133584
_publ_section_title
;
 Exploring porosity in a flexible 3D organic-inorganic
 {ZnII3(4DPNDI)[W<sup>V</sup>(CN)<sub>8</sub>]<sub>2</sub>} coordination
 network.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10704
_journal_page_last               10707
_journal_paper_doi               10.1039/d4cc03141e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C24 H36 N12 O4 W Zn1.5'
_chemical_formula_weight         838.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.355(3)
_cell_angle_beta                 83.387(4)
_cell_angle_gamma                68.662(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8046(7)
_cell_length_b                   11.0611(7)
_cell_length_c                   16.2733(11)
_cell_measurement_reflns_used    37032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.276
_cell_measurement_theta_min      4.608
_cell_volume                     1631.46(19)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(0)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18045
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    4.665
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.104
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0234P)^2^+15.9452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5278
_reflns_number_total             6083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03141e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133584--7133585.cif.'
_cod_original_formula_sum        'C24 H36 N12 O4 W Zn1.50'
_cod_database_code               7133584
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              63324
_shelx_hkl_checksum              87747