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_1549717
_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            'C39.5 H48.9 N6.5 O16.2 Zn2'
_chemical_formula_weight         1004.69
_space_group_crystal_system      monoclinic
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_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                 114.178(3)
_cell_angle_gamma                90
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_cell_measurement_theta_max      24.67
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_Laue_measured_fraction_full 0.977
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_diffrn_reflns_limit_h_max       30
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_diffrn_reflns_theta_max         25.046
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       needle
_exptl_crystal_F_000             4168
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2465
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_reflns_number_gt                4111
_reflns_number_total             8893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00694f2.cif
_cod_data_source_block           FJI-Y7
_cod_depositor_comments
'Adding full bibliography for 1549717--1549718.cif.'
_cod_original_cell_volume        10267.7(18)
_cod_original_formula_sum        'C39.50 H48.90 N6.50 O16.20 Zn2'
_cod_database_code               1549717
_shelx_shelxl_version_number     2017/1
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_shelx_fab_checksum              14116