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_7704450
_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         'C28 H18 N3 O4 Zn, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C31 H26 N4 O5.5 Zn'
_chemical_formula_weight         607.93
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.827(3)
_cell_angle_beta                 98.033(3)
_cell_angle_gamma                113.779(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4072(8)
_cell_length_b                   11.4334(8)
_cell_length_c                   12.9954(9)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.198
_cell_volume                     1356.48(17)
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0740P)^2^+1.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5381
_reflns_number_total             6235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00122h2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7704450--7704451.cif.'
_cod_original_cell_volume        1356.47(17)
_cod_original_formula_sum        'C31 H26 N4 O5.50 Zn'
_cod_database_code               7704450
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.824
_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, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5)
3.a Riding coordinates:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C19(H19), C9(H9), C12(H12), C22(H22), C10(H10), C20(H20), C3(H3),
 C7(H7), C4(H4), C17(H17), C28(H28), C25(H25), C18(H18), C27(H27), C26(H26),
 C29(H29)
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'