Two Ni(II) semiconducting metal-organic frameworks based on the tetrakis(4-carboxyphenyl)silane and an imidazole ligand: Syntheses, characterization, water stability and photoelectric properties
Li, Qi; Guo, Tiantian; Lv, Xin; Lin, Yifang; Dai, Zhihui; Fang, Min; Bao, Jianchun; Wu, Yong; Journal of Solid State Chemistry 265 (2018) 100–108; doi:10.1016/j.jssc.2018.05.010

data_1561000
_publ_section_title
;
 Two Ni(II) semiconducting metal-organic frameworks based on the
 tetrakis(4-carboxyphenyl)silane and an imidazole ligand: Syntheses,
 characterization, water stability and photoelectric properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              100
_journal_page_last               108
_journal_paper_doi               10.1016/j.jssc.2018.05.010
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety         'C84 H64 N8 Ni2 O16 Si2, H2 O'
_chemical_formula_sum            'C84 H66 N8 Ni2 O17 Si2'
_chemical_formula_weight         1633.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 96.459(13)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.235(14)
_cell_length_b                   8.817(9)
_cell_length_c                   17.848(19)
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.935
_cell_measurement_theta_min      2.296
_cell_volume                     2070(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15368
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.025
_diffrn_reflns_theta_min         1.548
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       'thin,long block'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0609P)^2^+0.6177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3927
_reflns_number_total             4532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-265-100.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1561000
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.907
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O5(0.25) H5A(0.25) H5B(0.25)
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3A), C7(H7), C13(H13), C12(H12), C8(H8), C17(H17), C11(H11),
 C18(H18), C20(H20), C14(H14), C19(H19)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;