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_1560999
_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         'C56 H46 N8 Ni2 O8 Si'
_chemical_formula_sum            'C56 H46 N8 Ni2 O8 Si'
_chemical_formula_weight         1104.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.693(6)
_cell_length_b                   21.059(7)
_cell_length_c                   89.25(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.23
_cell_volume                     31375(19)
_computing_cell_refinement       'SAINT V8.38A (Brucker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Brucker, 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 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_number            117248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.560
_diffrn_reflns_theta_min         1.573
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_description       diamond-like
_exptl_crystal_F_000             9152
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0444P)^2^+150.1678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5013
_reflns_number_total             7375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-265-100.cif
_cod_data_source_block           mo_1_collect_0m_sq
_cod_original_cell_volume        31376(18)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1560999
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C4(H4), C3(H3), C14(H14), C17(H17), C18(H18), C7(H7), C11(H11),
 C12(H12), C8(H8), C26(H26), C27(H27), C25(H25), C24(H24), C21(H21)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C23(H23A,H23B,H23C)
;