Coordination Network That Reversibly Switches between Two Nonporous Polymorphs and a High Surface Area Porous Phase.
Zhu, Ai-Xin; Yang, Qing-Yuan; Kumar, Amrit; Crowley, Clare; Mukherjee, Soumya; Chen, Kai-Jie; Wang, Shi-Qiang; O Nolan, Daniel; Shivanna, Mohana; Zaworotko, Michael J.; Journal of the American Chemical Society 140 (2018) 15572–15576; doi:10.1021/jacs.8b08642

data_4133137
_publ_section_title
;
 Coordination Network That Reversibly Switches between Two Nonporous
 Polymorphs and a High Surface Area Porous Phase.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15572
_journal_page_last               15576
_journal_paper_doi               10.1021/jacs.8b08642
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C32 H22 N2 O8 S4 Zn2'
_chemical_formula_weight         821.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7483(7)
_cell_length_b                   16.3810(12)
_cell_length_c                   23.7451(16)
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.58
_cell_measurement_theta_min      3.72
_cell_volume                     3402.8(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20755
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        63.890
_diffrn_reflns_theta_max         63.890
_diffrn_reflns_theta_min         3.723
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+7.9212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1635
_reflns_number_total             2777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08642_si_001.cif
_cod_data_source_block           gamma
_cod_database_code               4133137
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.688
_shelx_res_checksum              1278
_shelx_hkl_checksum              30945