Rational Design of Pore Size and Functionality in a Series of Isoreticular Zwitterionic Metal‒Organic Frameworks
Aulakh, Darpandeep; Islamoglu, Timur; Bagundes, Veronica F.; Varghese, Juby R.; Duell, Kyle; Joy, Monu; Teat, Simon J.; Farha, Omar K.; Wriedt, Mario; Chemistry of Materials 30 (2018) 8332–; doi:10.1021/acs.chemmater.8b03885

data_4003108
_publ_section_title
;
 Rational Design of Pore Size and Functionality in a Series of
 Isoreticular Zwitterionic Metal--Organic Frameworks
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8332
_journal_paper_doi               10.1021/acs.chemmater.8b03885
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C86 H36 B F5 N6 Ni3 O16'
_chemical_formula_weight         1691.15
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.9443(14)
_cell_length_b                   34.9443(14)
_cell_length_c                   34.9443(14)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.034
_cell_measurement_theta_min      2.378
_cell_volume                     42671(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            226269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         31.082
_diffrn_reflns_theta_min         1.797
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.526
_exptl_crystal_description       Cube
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 4046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1787P)^2^+17.8994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2364
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8876
_reflns_number_total             9428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b03885_si_010.cif
_cod_data_source_block           da706_a
_cod_original_cell_volume        42671(5)
_cod_database_code               4003108
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              46995
_shelx_hkl_checksum              64724