A viologen-based Cd(II) coordination polymer as a multifunctional platform for photochromism, chemochromism and broad-range fluorescent pH sensing
Zhang, Shi; Zhang, Kai; Du, Shengliang; Chen, Shufan; Zhang, Qingfu; Shi, Xinyu; Meng, Qinghua; Gai, Yanli; Xiong, Kecai; Dalton Transactions  (2023) –; doi:10.1039/D3DT00963G

data_7713741
_publ_section_title
;
 A viologen-based Cd(II) coordination polymer as a multifunctional
 platform for photochromism, chemochromism and broad-range fluorescent pH
 sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00963G
_journal_year                    2023
_chemical_formula_moiety         'C63 H40 Cd3 N3 O26, H2 O'
_chemical_formula_sum            'C63 H42 Cd3 N3 O27'
_chemical_formula_weight         1610.274
_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     iterative
_audit_creation_date             2023-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-07-20 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.629(2)
_cell_angle_beta                 91.856(2)
_cell_angle_gamma                116.888(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1180(16)
_cell_length_b                   10.1354(16)
_cell_length_c                   32.245(5)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.36
_cell_volume                     2924.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9795
_diffrn_measured_fraction_theta_max 0.8726
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.9795
_diffrn_reflns_Laue_measured_fraction_max 0.8726
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20694
_diffrn_reflns_point_group_measured_fraction_full 0.9795
_diffrn_reflns_point_group_measured_fraction_max 0.8726
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       block
_exptl_crystal_F_000             1598.188
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.7036
_refine_diff_density_min         -1.6075
_refine_diff_density_rms         0.1462
_refine_ls_d_res_high            0.7455
_refine_ls_d_res_low             8.9326
_refine_ls_goodness_of_fit_ref   1.0671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         12924
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.0557
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+11.8657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                11337
_reflns_number_total             12924
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt00963g2.cif
_cod_data_source_block           1
_cod_database_code               7713741
_olex2_refinement_description
;
1. Restrained distances
 Cd1-O2 \\sim Cd1-O2A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 N1-C8 \\sim N1A-C8A
 with sigma of 0.02
 N1-C12 \\sim N1A-C12A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7A \\sim C2A-C7B
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6A \\sim C5A-C6B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C13 \\sim C10A-C13
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-C6A \\sim N1A-C6B
 with sigma of 0.04
 N1-C9 \\sim N1A-C9A
 with sigma of 0.04
 N1-C11 \\sim N1A-C11A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6A \\sim C2A-C6B
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7A \\sim C3A-C7B
 with sigma of 0.04
 C4-C6A \\sim C4A-C6B
 with sigma of 0.04
 C5-C7A \\sim C5A-C7B
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C5-C12 \\sim C5A-C12A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13
 with sigma of 0.04
2. Rigid bond restraints
 O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C10 \\sim C10A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N1 \\sim N1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 O1, C6A, C10, N1, C8, C12, O2, C7A, C2, C9, C3, C11, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C9A, O1A, C2A, C11A, C3A, O2A, C4A, C10A, C5A, C12A, C6B, C1A, C7B, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H4A)=Sof(H3Aa)=Sof(H7B)=Sof(H6B)=Sof(H8A)=Sof(H9A)=Sof(H11A)=Sof(H12A)=1-
 FVAR(1)
 Sof(H4)=Sof(H3a)=Sof(H7A)=Sof(H6A)=Sof(H8)=Sof(H9)=Sof(H11)=Sof(H12)=FVAR(1)
 Fixed Sof: O1(0.5) N1(0.5) O2(0.5) C5(0.5) C4(0.5) C3(0.5) C2(0.5) C7A(0.5)
 C6A(0.5) C8(0.5) C9(0.5) C10(0.5) C11(0.5) C12(0.5) N1A(0.5) C5A(0.5) C4A(0.5)
 C3A(0.5) C2A(0.5) C7B(0.5) C6B(0.5) C8A(0.5) C9A(0.5) C10A(0.5) C11A(0.5)
 C12A(0.5) O1A(0.5) O2A(0.5)
6.a Riding coordinates:
 O3(H3), O14(H14), O19(H19), O27(H27a,H27b)
6.b Rotating group:
 O25(H25a,H25b), O26(H26a,H26b)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3a), C7A(H7A), C6A(H6A), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14a), C15(H15), C16(H16), C17(H17), C19(H19a), C20(H20), C22(H22),
 C23(H23), C27(H27), C29(H29), C31(H31), C36(H36), C38(H38), C40(H40), C45(H45),
  C47(H47), C49(H49), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59),
 C60(H60), C62(H62), C63(H63), C4A(H4A), C3A(H3Aa), C7B(H7B), C6B(H6B),
 C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A)
6.d Fitted hexagon refined as free rotating group:
 C5(C4,C3,C2,C7A,C6A), C5A(C4A,C3A,C2A,C7B,C6B)
;
_olex2_submission_special_instructions 'No special instructions were received'