Topology and Porosity Control of Metal‒Organic Frameworks through Linker Functionalization
Lyu, Jiafei; Zhang, Xuan; Otake, Ken-ichi; Wang, Xingjie; Li, Peng; Li, Zhanyong; Chen, Zhijie; Zhang, Yuanyuan; Wasson, Megan C.; Yang, Ying; Bai, Peng; Guo, Xianghai; Islamoglu, Timur; Farha, Omar K.; Chemical Science  (2019) –; doi:10.1039/C8SC04220A

data_1550212
_publ_section_title
;
 Topology and Porosity Control of Metal--Organic Frameworks through Linker
 Functionalization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04220A
_journal_year                    2019
_chemical_formula_moiety         '(Zr6 O18) (C34 H16 N O10) (C)1.5'
_chemical_formula_sum            'C69.5 H32 N2 O36 Zr6'
_chemical_formula_weight         2018.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.994(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.6381(9)
_cell_length_b                   12.6310(6)
_cell_length_c                   19.6354(9)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      60.97
_cell_measurement_theta_min      2.60
_cell_volume                     4218.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34163
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        61.385
_diffrn_reflns_theta_max         61.385
_diffrn_reflns_theta_min         2.598
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.795
_exptl_crystal_density_meas      colorless
_exptl_crystal_description       rod
_exptl_crystal_F_000             991
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     3011
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.197
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1373P)^2^+19.9396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3343
_refine_ls_wR_factor_ref         0.3384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5961
_reflns_number_total             6705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04220a2.cif
_cod_data_source_block           NU-904
_cod_original_formula_sum        'C69.50 H32 N2 O36 Zr6'
_cod_database_code               1550212
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              49716
_shelx_hkl_checksum              32098
_shelx_fab_checksum              82485