Selective chemochromic and chemically-induced photochromic response of a metal-organic framework.
Li, Peng; Sui, Qi; Guo, Meng-Yue; Yang, Shuai-Liang; Bu, Ran; Gao, En-Qing; Chemical communications (Cambridge, England) 56 (2020) 5929–5932; doi:10.1039/d0cc01627f

data_7126416
_publ_section_title
;
 Selective chemochromic and chemically-induced photochromic response of a
 metal-organic framework.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5929
_journal_page_last               5932
_journal_paper_doi               10.1039/d0cc01627f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C94 H58 N8 O24 Zn3'
_chemical_formula_weight         1879.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.652(4)
_cell_length_b                   18.915(4)
_cell_length_c                   21.672(5)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      67.14
_cell_measurement_theta_min      3.15
_cell_volume                     5004(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'Bruker SMART'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_min         3.150
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL t_a.res in P2(1)                       New:P21
CELL   12.6520   18.9150   21.6720     90.00    105.25     90.00
SPGR P21
C101 0.450 0.239 0.431 !       4.78 eA-3
C102 0.346 0.669 0.846 !       4.09 eA-3
Q103 0.178 0.734 0.897 !       3.75 eA-3
C104 0.361 0.421 0.268 !       3.58 eA-3
C105 0.766 0.746 0.168 !       3.44 eA-3
C106 0.948 0.685 0.262 !       3.22 eA-3
C107 0.513 0.548 0.752 !       2.81 eA-3
C108 0.419 0.859 0.162 !       2.80 eA-3
C109 0.798 0.252 0.961 !       2.77 eA-3
C110 0.498 0.064 0.230 !       2.70 eA-3
Q111 0.129 0.763 0.154 !       2.48 eA-3
C112 0.582 0.702 0.882 !       2.48 eA-3
C113 0.057 0.689 0.388 !       2.33 eA-3
C114 0.344 0.937 0.262 !       2.14 eA-3
C115 0.658 0.809 0.838 !       2.11 eA-3
C116 0.980 0.550 0.370 !       2.01 eA-3
Q117 0.783 0.389 0.931 !       1.88 eA-3
Q118 0.127 0.092 0.465 !       1.83 eA-3
C119 0.812 0.485 0.905 !       1.82 eA-3
C120 0.317 0.094 0.155 !       1.71 eA-3
C121 0.504 0.235 0.785 !       1.67 eA-3
C122 0.799 0.625 0.525 !       1.44 eA-3
C123 0.955 0.220 0.479 !       1.43 eA-3
C124 0.658 0.217 0.819 !       1.27 eA-3
Q125 0.862 0.548 0.526 !       1.25 eA-3
C126 0.889 0.249 0.448 !       1.25 eA-3
C127 0.142 0.980 0.154 !       1.11 eA-3
C128 0.030 0.176 0.407 !       1.04 eA-3
Q129 0.473 0.425 0.388 !       1.02 eA-3
C130 0.513 0.190 0.151 !       0.97 eA-3
Q131 0.471 0.986 0.444 !       0.90 eA-3
Q132 0.909 0.499 0.318 !       0.89 eA-3
C133 0.716 0.203 0.825 !       0.79 eA-3
Q134 0.872 0.972 0.194 !       0.77 eA-3
C135 0.734 0.217 0.855 !       0.74 eA-3
Q136 0.842 0.955 0.152 !       0.73 eA-3
Q137 0.559 0.814 0.159 !       0.71 eA-3
C138 0.149 0.687 0.518 !       0.70 eA-3
C139 0.959 0.576 0.471 !       0.68 eA-3
Q140 0.517 0.496 0.498 !       0.68 eA-3
Q141 0.877 0.482 0.138 !       0.66 eA-3
Q142 0.233 0.688 0.512 !       0.66 eA-3
Q143 0.299 0.010 0.416 !       0.64 eA-3
C144 0.043 0.654 0.477 !       0.62 eA-3
C145 0.193 0.188 0.464 !       0.61 eA-3
C146 0.970 0.661 0.471 !       0.61 eA-3
C147 0.202 0.049 0.167 !       0.60 eA-3
Q148 0.966 0.471 0.863 !       0.59 eA-3
Q149 1.001 0.481 0.162 !       0.58 eA-3
Q150 0.882 0.623 0.471 !       0.56 eA-3
Q151 0.716 0.971 0.167 !       0.55 eA-3
Q152 0.140 0.951 0.709 !       0.55 eA-3
Q153 0.859 0.485 0.170 !       0.55 eA-3
Q154 0.704 0.202 0.484 !       0.54 eA-3
;
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         18294
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13836
_reflns_number_total             18294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01627f2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7126416.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126416
_shelxl_version_number           2014-3
_shelx_res_checksum              70491
_shelx_hkl_checksum              54522
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              65970