Two metal‒organic frameworks based on pyridyl‒tricarboxylate ligands as size-selective catalysts for solvent-free cyanosilylation reaction
Zhang, Yiwen; Su, Kongzhao; Hao, Miao; Liu, Lin; Han, Zheng-Bo; Yuan, Daqiang; CrystEngComm 20 (2018) 6070–; doi:10.1039/C8CE00694F

data_1549718
_publ_section_title
;
 Two metal--organic frameworks based on pyridyl--tricarboxylate ligands as
 size-selective catalysts for solvent-free cyanosilylation reaction
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6070
_journal_paper_doi               10.1039/C8CE00694F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C42.15 H54.35 Cd2 N6.05 O16.05'
_chemical_formula_weight         1127.36
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.622(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.4534(15)
_cell_length_b                   24.3372(13)
_cell_length_c                   17.6488(8)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      3.27
_cell_volume                     10702.5(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.945
_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  0.1049
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29850
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.268
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0854P)^2^+90.0064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4997
_reflns_number_total             9333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00694f2.cif
_cod_data_source_block           FJI-Y8
_cod_depositor_comments
'Adding full bibliography for 1549717--1549718.cif.'
_cod_database_code               1549718
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.802
_shelx_res_checksum              52910
_shelx_fab_checksum              7642