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_4133135
_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         821.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.513(2)
_cell_angle_beta                 87.106(2)
_cell_angle_gamma                81.009(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5991(6)
_cell_length_b                   12.6108(6)
_cell_length_c                   16.3357(7)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      2.71
_cell_volume                     2559.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31682
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.232
_diffrn_reflns_theta_min         2.709
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.113
_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     543
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0643P)^2^+16.7053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9100
_reflns_number_total             9670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08642_si_001.cif
_cod_data_source_block           alpha
_cod_database_code               4133135
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.560
_shelx_res_checksum              27725
_shelx_hkl_checksum              55979
_shelx_fab_checksum              21654