Anion-controlled photochromism of two bipyridinium-based coordination polymers and nondestructive luminescence readout.
Yang, Xiao-Dong; Sun, Li; Chen, Cheng; Zhang, Ya-Jun; Zhang, Jie; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4366–4372; doi:10.1039/c7dt00452d

data_7042214
_publ_section_title
;
 Anion-controlled photochromism of two bipyridinium-based coordination
 polymers and nondestructive luminescence readout.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4366
_journal_page_last               4372
_journal_paper_doi               10.1039/c7dt00452d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C19 H19 Br0.40 N2.60 O8.80 Zn'
_chemical_formula_sum            'C19 H19 Br0.4 N2.6 O8.8 Zn'
_chemical_formula_weight         521.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7072(3)
_cell_length_b                   10.7130(2)
_cell_length_c                   24.4618(6)
_cell_measurement_reflns_used    4345
_cell_measurement_temperature    296
_cell_measurement_theta_max      74.4500
_cell_measurement_theta_min      4.9830
_cell_volume                     4104.74(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_min         3.624
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2125
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         11.323
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.514
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.089
_refine_ls_R_factor_all          0.2188
_refine_ls_R_factor_gt           0.2135
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5628
_refine_ls_wR_factor_ref         0.5745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3724
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00452d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7042213--7042214.cif.'
_cod_original_formula_sum        'C19 H19 Br0.40 N2.60 O8.80 Zn'
_cod_database_code               7042214
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              81053