Syntheses, structures and photoelectrochemical properties of three water-stable, visible light absorbing mental-organic frameworks based on tetrakis(4-carboxyphenyl)silane and 1,4-bis(pyridyl)benzene mixed ligands
Guo, Tiantian; Yang, Xiaowei; Li, Ruyan; Liu, Xiaoyu; Gao, Yanling; Dai, Zhihui; Fang, Min; Liu, Hong-Ke; Wu, Yong; Journal of Solid State Chemistry 253 (2017) 129–138; doi:10.1016/j.jssc.2017.05.011

data_1560394
_publ_section_title
;
 Syntheses, structures and photoelectrochemical properties of three
 water-stable, visible light absorbing mental-organic frameworks based on
 tetrakis(4-carboxyphenyl)silane and 1,4-bis(pyridyl)benzene mixed ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              129
_journal_page_last               138
_journal_paper_doi               10.1016/j.jssc.2017.05.011
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C28 H22 Cu N0 O10 Si'
_chemical_formula_weight         610.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 119.589(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   24.429(5)
_cell_length_b                   17.322(5)
_cell_length_c                   13.690(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.52
_cell_volume                     5038(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17577
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.517
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block-like
_exptl_crystal_F_000             2504
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0598P)^2^+2.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3118
_reflns_number_total             4443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           mm
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560394