A photochromic Cd(ii)-organic framework showing highly efficient dual-response sensing properties
Zhang, Jinfang; Lin, Zhuo; Yue, Yinlong; Chen, Qinghan; Yin, Dejing; Zhang, Chi; New Journal of Chemistry 47 (2023) 21986–21993; doi:10.1039/D3NJ04122K

data_7062864
_publ_section_title
;
 A photochromic Cd(ii)-organic framework showing highly efficient
 dual-response sensing properties
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21986
_journal_page_last               21993
_journal_paper_doi               10.1039/D3NJ04122K
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H32 Cd2 N4 O12, 2(C3 H8 O), 2(H2 O)'
_chemical_formula_sum            'C60 H52 Cd2 N4 O16'
_chemical_formula_weight         1309.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3430(3)
_cell_length_b                   22.5061(7)
_cell_length_c                   23.8579(7)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      74.7740
_cell_measurement_theta_min      2.699
_cell_volume                     5553.7(3)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27123
_diffrn_reflns_theta_full        74.77
_diffrn_reflns_theta_max         74.77
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   "'SADABS V2014/5 (Bruker AXS Inc.)'"
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.927
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.458(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         11086
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0284P)^2^+11.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                10392
_reflns_number_total             11086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04122k2.cif
_cod_data_source_block           20231027_HG_ZJF
_cod_depositor_comments          'Adding full bibliography for 7062864.cif.'
_cod_database_code               7062864
_shelx_res_checksum              62182
_shelx_hkl_checksum              267