Photochromism of metal-organic frameworks based on carbazole-dicarboxylic acid and bipyridine: sensing adjustment by controlling strut-to-strut energy transfer.
Liu, Han; Fan, Yanru; Li, Xiao; Gao, Kuan; Li, Huijie; Yang, Yisen; Meng, Xiangru; Wu, Jie; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7952–7958; doi:10.1039/d0dt00122h

data_7704451
_publ_section_title
;
 Photochromism of metal-organic frameworks based on carbazole-dicarboxylic
 acid and bipyridine: sensing adjustment by controlling strut-to-strut
 energy transfer.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7952
_journal_page_last               7958
_journal_paper_doi               10.1039/d0dt00122h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H20 N3 O4 Zn, 2(O), C3 H7 N O'
_chemical_formula_sum            'C33 H27 N4 O7 Zn'
_chemical_formula_weight         657.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                71.249(2)
_cell_angle_beta                 83.003(2)
_cell_angle_gamma                73.420(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6378(6)
_cell_length_b                   12.1483(6)
_cell_length_c                   13.0565(6)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.33
_cell_volume                     1530.48(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9795
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16214
_diffrn_reflns_theta_full        27.6377
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.8975.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678.9385
_refine_diff_density_max         0.6137
_refine_diff_density_min         -0.5445
_refine_diff_density_rms         0.0838
_refine_ls_d_res_high            0.7661
_refine_ls_d_res_low             8.7326
_refine_ls_goodness_of_fit_ref   1.0472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0472
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5811
_reflns_number_total             6969
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt00122h2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7704450--7704451.cif.'
_cod_database_code               7704451
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C13(H13), C23(H23), C3(H3), C22(H22), C7(H7), C6(H6), C19(H19),
 C25(H25), C24(H24), C11(H11), C28(H28), C20(H20), C10(H10), C27(H27), C18(H18),
  C17(H17), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C31(H31a,H31b,H31c)
;
_olex2_submission_special_instructions 'No special instructions were received'