Sun, UV and X ray triple photochromic properties of three coordination polymers based on 1,1′-bis(3-carboxylatobenzyl)-4,4′-bipyridinium ligand
Liu, Jin-Jian; Lu, Yiwei; Lu, Wenbo; CrystEngComm  (2020) –; doi:10.1039/D0CE00206B

data_7240014
_publ_section_title
;
 Sun, UV and X ray triple photochromic properties of three coordination
 polymers based on
 1,1&#x2032;-bis(3-carboxylatobenzyl)-4,4&#x2032;-bipyridinium ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00206B
_journal_year                    2020
_chemical_formula_moiety         'C26 H28 N2 Ni O8, C8 H4 O4, 2(H2 O)'
_chemical_formula_sum            'C34 H36 N2 Ni O14'
_chemical_formula_weight         755.36
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                68.9060(10)
_cell_angle_beta                 84.7260(10)
_cell_angle_gamma                87.0080(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8566(5)
_cell_length_b                   9.7807(6)
_cell_length_c                   10.0500(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.50
_cell_volume                     808.62(8)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.986
_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  0.0195
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13909
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.179
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.8436.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 3079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.491(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0621P)^2^+0.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                6964
_reflns_number_total             7324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00206b2.cif
_cod_data_source_block           a
_cod_database_code               7240014
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.823
_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.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B)
2.b Rotating group:
 O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O9(H9A,H9B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B)
2.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C4(H4), C15(H15), C9(H9), C6(H6), C12(H12), C32(H32),
 C10(H10), C23(H23), C31(H31), C18(H18), C16(H16), C29(H29), C30(H30), C22(H22),
  C17(H17), C11(H11), C3(H3), C5(H5)
;
_shelx_res_checksum              19552
_olex2_submission_special_instructions 'No special instructions were received'