A single-crystal to single-crystal transition from a 7-fold interpenetrated coordination polymer to a non-interpenetrated one by photochemical [2 + 2] polymerization and their sensing properties.
Zhang, Xiao-Yu; Zhao, Shu-Man; Li, Ran; Xu, Zou-Hong; Wang, Min-Yan; Jiang, Yu-Fei; Chen, Kai; Zhao, Yue; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4408–4414; doi:10.1039/d0dt04428h

data_7706649
_publ_section_title
;
 A single-crystal to single-crystal transition from a 7-fold
 interpenetrated coordination polymer to a non-interpenetrated one by
 photochemical [2 + 2] polymerization and their sensing properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4408
_journal_page_last               4414
_journal_paper_doi               10.1039/d0dt04428h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H24 N2 O6 S Zn'
_chemical_formula_sum            'C34 H24 N2 O6 S Zn'
_chemical_formula_weight         653.98
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26w4cm
_audit_creation_date             2020-12-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7042(5)
_cell_length_b                   18.5722(13)
_cell_length_c                   23.3487(16)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    189.98
_cell_measurement_theta_max      53.977
_cell_measurement_theta_min      2.645
_cell_volume                     2907.2(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      189.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.068
_diffrn_reflns_theta_min         2.645
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1641 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0298P)^2^+0.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5015
_reflns_number_total             5321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04428h2.cif
_cod_data_source_block           20191129lr_9_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706649--7706650.cif.'
_cod_database_code               7706649
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.842
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C19(H19), C15(H15), C12(H12), C34(H34), C16(H16), C27(H27), C3(H3),
 C32(H32), C7(H7), C28(H28), C21(H21), C24(H24), C6(H6), C29(H29), C22(H22),
 C33(H33), C17(H17), C20(H20), C4(H4), C10(H10), C13(H13), C25(H25), C9(H9)
;
_shelx_res_checksum              88765
_olex2_submission_special_instructions 'No special instructions were received'