Metal-dependent photosensitivity of three isostructural 1D CPs based on the 1,1'-bis(3-carboxylatobenzyl)-4,4'-bipyridinium moiety.
Liu, Jinjian; Lu, Yiwei; Lu, Wenbo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4044–4049; doi:10.1039/d0dt00157k

data_7703692
_publ_section_title
;
 Metal-dependent photosensitivity of three isostructural 1D CPs based on
 the 1,1'-bis(3-carboxylatobenzyl)-4,4'-bipyridinium moiety.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4044
_journal_page_last               4049
_journal_paper_doi               10.1039/d0dt00157k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C10 H10 Ni O12, H12 Ni O6, C26 H20 N2 O4, 4(H2 O)'
_chemical_formula_sum            'C36 H50 N2 Ni2 O26'
_chemical_formula_weight         1044.20
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-03 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                66.934(2)
_cell_angle_beta                 89.039(2)
_cell_angle_gamma                75.182(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9165(7)
_cell_length_b                   11.3395(10)
_cell_length_c                   12.9997(11)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.04
_cell_volume                     1033.39(16)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14108
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.7195.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.6941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                4667
_reflns_number_total             5004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00157k2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7703691--7703693.cif.'
_cod_database_code               7703692
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Rotating group:
 O7(H7A,H7B), O8(H8C,H8D), O9(H9A), O10(H10A), O11(H11A)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C4(H4), C12(H12), C9(H9), C6(H6), C10(H10), C11(H11), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'