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_7240016
_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         'C13 H13 Co0.5 N O4, C4 H2 O2, H2 O'
_chemical_formula_sum            'C17 H17 Co0.5 N O7'
_chemical_formula_weight         376.78
_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     iterative
_audit_creation_date             2019-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-25 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                69.1410(10)
_cell_angle_beta                 84.8820(10)
_cell_angle_gamma                86.982(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8697(5)
_cell_length_b                   9.7658(6)
_cell_length_c                   10.0805(6)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.306
_cell_volume                     812.48(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11377
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         3.044
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5056
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0630P)^2^+0.6636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3731
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00206b2.cif
_cod_data_source_block           a_CCDC2
_cod_original_formula_sum        'C17 H17 Co0.50 N O7'
_cod_database_code               7240016
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.839
_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:
 O7(H7A,H7B)
2.b Rotating group:
 O3(H3A,H3B), O4(H4A)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C17(H17), C16(H16), C10(H10), C12(H12), C6(H6), C11(H11),
 C4(H4), C5(H5)
;
_shelx_res_checksum              88239
_olex2_submission_special_instructions 'No special instructions were received'