A smart sensing Zn(ii) coordination polymer based on a new viologen ligand exhibiting photochromic and thermochromic and multiple solid detection properties
Zhang, Heyi; He, Fangyuan; Li, Xiaonan; Wang, Zhihui; Zhang, Hong; New Journal of Chemistry 45 (2021) 15851–15856; doi:10.1039/D1NJ03141D

data_7060858
_publ_section_title
;
 A smart sensing Zn(ii) coordination polymer based on a new viologen
 ligand exhibiting photochromic and thermochromic and multiple solid
 detection properties
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15851
_journal_page_last               15856
_journal_paper_doi               10.1039/D1NJ03141D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H8 O8 Zn, C26 H20 N4, 2(H2 O)'
_chemical_formula_sum            'C42 H32 N4 O10 Zn'
_chemical_formula_weight         818.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-25 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.489(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.270(2)
_cell_length_b                   12.2947(12)
_cell_length_c                   14.7085(12)
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.30
_cell_volume                     3813.6(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.095
_diffrn_reflns_theta_min         2.445
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+3.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3068
_reflns_number_total             3775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03141d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7060858.cif.'
_cod_original_cell_volume        3813.5(6)
_cod_database_code               7060858
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H1WA-O1W
 0.85 with sigma of 0.02
 N2-H1WA
 2.1 with sigma of 0.02
 O2-H1WB
 2 with sigma of 0.02
 O1W-H1WB
 0.93 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C20(H20), C21(H21), C11(H11), C3(H3), C13(H13), C15(H15),
 C2(H2), C17(H17), C9(H9), C5(H5)
;
_shelx_res_checksum              51414
_olex2_submission_special_instructions 'No special instructions were received'