Ligand-induced isomerization: from 3D to 2D→3D POMOFs constructed from silicotungstate anions, Cu(i) and 1,n-di(4H-1,2,4-triazol-4-yl)benzene (n = 3, 4) ligands
Chen, Yan-Mei; Yu, Ying-Hui; Zhang, Han-Zhong; Hou, Guang-Feng; Gao, Jin-Sheng; Yan, Peng-Fei; CrystEngComm 18 (2016) 6389–; doi:10.1039/C6CE01174H

data_7225804
_publ_section_title
;
 Ligand-induced isomerization: from 3D to 2D\\rightarrow 3D POMOFs
 constructed from silicotungstate anions, Cu(i) and
 1,n-di(4H-1,2,4-triazol-4-yl)benzene (n = 3, 4) ligands
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6389
_journal_paper_doi               10.1039/C6CE01174H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C40 H32 Cu4 N24 O40 Si W12'
_chemical_formula_sum            'C40 H32 Cu4 N24 O40 Si W12'
_chemical_formula_weight         3977.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.1044(7)
_cell_length_b                   35.1044(7)
_cell_length_c                   11.7352(4)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0298
_cell_measurement_theta_min      2.9528
_cell_volume                     14461.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.1436
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13567
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.381
_exptl_absorpt_coefficient_mu    20.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_description       block
_exptl_crystal_F_000             14224
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   0.1860
_exptl_transmission_factor_min   0.1545
_refine_diff_density_max         2.546
_refine_diff_density_min         -2.810
_refine_diff_density_rms         0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3985
_reflns_number_total             5987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01174h2.cif
_cod_data_source_block           1474612
_cod_depositor_comments
'Adding full bibliography for 7225804--7225805.cif.'
_cod_original_cell_volume        14461.5(8)
_cod_database_code               7225804
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.184
_shelx_res_checksum              62037