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_7240015
_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         'C36 H26 N2 O14 Zn2, 5(H2 O), H O'
_chemical_formula_sum            'C36 H37 N2 O20 Zn2'
_chemical_formula_weight         948.41
_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             2019-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                76.768(2)
_cell_angle_beta                 80.206(2)
_cell_angle_gamma                62.4750(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0976(6)
_cell_length_b                   9.2250(6)
_cell_length_c                   13.2980(9)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.56
_cell_volume                     960.76(11)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_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  0.0200
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13598
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.527
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5245
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             487
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 2098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.489(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0593P)^2^+0.5091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.553
_reflns_Friedel_fraction_max     0.486
_reflns_number_gt                6569
_reflns_number_total             7072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00206b2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7240015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.776
_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:
 O16(H16A,H16B), O18(H18A,H18B), O15(H15A,H15B), O17(H17A,H17B), O20(H20A,
 H20B), O19(H19)
2.b Rotating group:
 O13(H13A,H13B), O14(H14A,H14B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B)
2.d Aromatic/amide H refined with riding coordinates:
 C31(H31), C36(H36), C21(H21), C22(H22), C4(H4), C23(H23), C18(H18), C10(H10),
 C24(H24), C15(H15), C3(H3), C17(H17), C12(H12), C6(H6), C11(H11), C16(H16),
 C5(H5), C9(H9)
;
_shelx_res_checksum              64319
_olex2_submission_special_instructions 'No special instructions were received'