A novel multichromic Zn(II) cationic coordination polymer based on a new flexible viologen ligand exhibiting aniline detection in the solid state.
Zou, Jia Yun; Ji, Jie; Fan, Mei Hong; Li, Jia Yu; Wang, Hai Yu; Li, Guo-Dong; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10237–10242; doi:10.1039/d1dt01685g

data_7707716
_publ_section_title
;
 A novel multichromic Zn(II) cationic coordination polymer based on a new
 flexible viologen ligand exhibiting aniline detection in the solid state.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10237
_journal_page_last               10242
_journal_paper_doi               10.1039/d1dt01685g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H6 O24 Zn4, 5(H2 O), 2(C26 H20 N4)'
_chemical_formula_sum            'C82 H56 N8 O29 Zn4'
_chemical_formula_weight         1878.82
_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     dual
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.048(2)
_cell_angle_beta                 100.299(2)
_cell_angle_gamma                101.237(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5845(8)
_cell_length_b                   16.7477(9)
_cell_length_c                   16.9751(9)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    297
_cell_measurement_theta_max      50.545
_cell_measurement_theta_min      2.977
_cell_volume                     3800.0(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.601
_diffrn_reflns_theta_max         50.601
_diffrn_reflns_theta_min         2.977
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1005P)^2^+7.6432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5638
_reflns_number_total             8001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01685g2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7707716--7707718.cif.'
_cod_database_code               7707716
_shelx_shelxl_version_number     2018/3
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O28(H28A,H28B), O29(H29A,H29B)
3.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C49(H49A,H49B), C64(H64A,H64B), C75(H75A,H75B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C15(H15), C25(H25), C26(H26), C33(H33), C34(H34),
 C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C59(H59),
 C60(H60), C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C68(H68), C71(H71),
  C72(H72), C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C80(H80)
;
_shelx_res_checksum              77192
_shelx_hkl_checksum              14534
_olex2_submission_special_instructions 'No special instructions were received'