In Situ Selective Ligand Transformation from Si−H to Si−OH for Synergistic Assembly of Hydrogen-bonded Metal−Organic Frameworks
Yuan, Baoling; Tang, Yuan; Gou, Gaozhang; Dan, Wenyan; Li, Liangchun; CrystEngComm  (2020) –; doi:10.1039/D0CE00629G

data_7240498
_publ_section_title
;
 In Situ Selective Ligand Transformation from Si&#x2212;H to Si&#x2212;OH
 for Synergistic Assembly of Hydrogen-bonded Metal&#x2212;Organic
 Frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00629G
_journal_year                    2020
_chemical_formula_moiety         'C24 H23 N O10 Si Zn2'
_chemical_formula_sum            'C24 H23 N O10 Si Zn2'
_chemical_formula_weight         644.30
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-04 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                113.61(3)
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                106.97(3)
_cell_formula_units_Z            2
_cell_length_a                   12.513(3)
_cell_length_b                   13.386(3)
_cell_length_c                   14.866(3)
_cell_measurement_reflns_used    5638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.572
_cell_measurement_theta_min      2.241
_cell_volume                     2152.6(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18444
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.032
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.340
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0091P)^2^+6.1885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5860
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00629g2.cif
_cod_data_source_block           SiMOF-1
_cod_original_cell_volume        2152.4(9)
_cod_database_code               7240498
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              9749
_shelx_fab_checksum              3765