The modulation effect of pi‒pi interactions on the electronic and photochromic properties of viologen complexes containing N,N′-bis(carboxyethyl)-4,4′-bipyridinium
Zhao, Guozheng; Liu, Jinjian; RSC Advances 11 (2021) 24500–24507; doi:10.1039/D1RA02469H

data_7243234
_publ_section_title
;
 The modulation effect of pi--pi interactions on the electronic and
 photochromic properties of viologen complexes containing
 N,N&#x2032;-bis(carboxyethyl)-4,4&#x2032;-bipyridinium
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24500
_journal_page_last               24507
_journal_paper_doi               10.1039/D1RA02469H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'Co H12 O6, C14 H12 N2 O4, C8 H4 O4, 3(H2 O)'
_chemical_formula_sum            'C22 H34 Co N2 O17'
_chemical_formula_weight         657.44
_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             2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-03 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.6920(10)
_cell_angle_beta                 105.4600(10)
_cell_angle_gamma                99.329(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6409(5)
_cell_length_b                   14.0750(8)
_cell_length_c                   14.1402(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.37
_cell_volume                     1410.07(15)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19672
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_min         2.785
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.6469.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0715P)^2^+0.8856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6415
_reflns_number_total             6924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02469h2.cif
_cod_data_source_block           a
_cod_database_code               7243234
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.724
_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:
 O15(H15A,H15B), O16(H16A), O17(H17A,H17B)
2.b Rotating group:
 O14(H14A,H14B), O9(H9A,H9B), O10(H10A,H10B), O13(H13C,H13D), O12(H12A,H12B),
 O11(H11A,H11B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B)
2.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C11(H11), C4(H4), C18(H18), C19(H19), C5(H5), C6(H6), C17(H17),
 C10(H10), C3(H3), C12(H12), C9(H9)
;
_shelx_res_checksum              2862
_olex2_submission_special_instructions 'No special instructions were received'