Aggregation-Induced Emission-Responsive Metal‒Organic Frameworks
Dong, Jinqiao; Shen, Pingchuan; Ying, Shaoming; Li, Zi-Jian; Yuan, Yi Di; Wang, Yuxiang; Zheng, Xiaoyan; Peh, Shing Bo; Yuan, Hongye; Liu, Guoliang; Cheng, Youdong; Pan, Yutong; Shi, Leilei; Zhang, Jian; Yuan, Daqiang; Liu, Bin; Zhao, Zujin; Tang, Ben Zhong; Zhao, Dan; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02277

data_4003639
_publ_section_title
;
 Aggregation-Induced Emission-Responsive Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02277
_journal_year                    2020
_chemical_formula_moiety         'C360 O91 Zn28'
_chemical_formula_sum            'C360 O91 Zn28'
_chemical_formula_weight         7609.96
_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   42.4115(7)
_cell_length_b                   42.4115(7)
_cell_length_c                   42.4115(7)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    120
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      4.75
_cell_volume                     76287(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11754
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.961
_diffrn_reflns_theta_max         24.961
_diffrn_reflns_theta_min         3.456
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.166
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1346P)^2^+111.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2448
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.886
_reflns_number_gt                1948
_reflns_number_total             2353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c02277_si_001.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        76287(4)
_cod_database_code               4003639
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Restrained distances
 O3-Zn1 = O4-Zn3
 1.96 with sigma of 0.01
 C14-O2 = C15-O3 = C28-O4
 1.26 with sigma of 0.01
 C1-C2 = C5-C6 = C9-C10 = C13-C14
 1.45 with sigma of 0.01
 C15-C16 = C19-C20 = C23-C24 = C27-C28
 1.45 with sigma of 0.01
 C2-C3 = C3-C4 = C4-C5 = C6-C7 = C7-C8 = C8-C9
 1.39 with sigma of 0.01
 C10-C11 = C11-C12 = C12-C13
 1.39 with sigma of 0.01
 C16-C17 = C17-C18 = C18-C19 = C20-C21
 1.39 with sigma of 0.01
 C21-C22 = C22-C23 = C24-C25 = C25-C26 = C26-C27
 1.39 with sigma of 0.01
 C2-C4 = C3-C5 = C6-C8 = C7-C9 = C10-C12 = C11-C13
 2.4 with sigma of 0.01
 C16-C18 = C17-C19 = C20-C22 = C21-C23 = C24-C26 = C25-C27
 2.4 with sigma of 0.01
 C2-C5 = C6-C9 = C10-C13 = C16-C19 = C20-C23 = C24-C27
 2.8 with sigma of 0.01
 C21-C20 = C22-C21 = C23-C22 = C26-C25 = C25-C24 = C27-C26 = C19-C18 = C18-C17
 = C17-C16 = C3-C2 = C4-C3 = C5-C4 = C7-C6 = C8-C7 = C9-C8 = C11-C10 = C12-C11 =
  C13-C12
 1.39 with sigma of 0.02
 Zn3-O8
 2 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_shelx_res_checksum              24646
_shelx_hkl_checksum              38799
_shelx_fab_checksum              82509
_olex2_submission_special_instructions 'No special instructions were received'