Effect of counter cations on the photochromic behaviors of three Zn–viologen complexes
Liu, Jinjian; Li, Jing; Lu, Wenbo; New Journal of Chemistry 43 (2019) 12678–; doi:10.1039/C9NJ03022K

data_7058629
_publ_section_title
;
 Effect of counter cations on the photochromic behaviors of three
 Zn--viologen complexes
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12678
_journal_paper_doi               10.1039/C9NJ03022K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C9 H13 O11 Zn, C8 H11 N, H2 O'
_chemical_formula_sum            'C17 H26 N O12 Zn'
_chemical_formula_weight         501.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4294(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9320(2)
_cell_length_b                   11.7094(3)
_cell_length_c                   15.8407(3)
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      71.8560
_cell_measurement_theta_min      3.7810
_cell_volume                     2027.09(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  64.00   1.00    1.00    --    0.00  77.00  30.00   67
  2  \w     -3.00  36.00   1.00    1.00    --    0.00 -99.00-120.00   39
  3  \w     79.00 114.00   1.00    5.00    --   54.94  57.00-180.00   35
  4  \w      4.00  76.00   1.00    5.00    --   54.94 -57.00 120.00   72
  5  \w     49.00 115.00   1.00    5.00    --   54.94  57.00-120.00   66
  6  \w    -17.00  78.00   1.00    5.00    --   54.94 -38.00   0.00   95
  7  \w     38.00 106.00   1.00    2.50    --  109.89-111.00  30.00   68
  8  \w     52.00  78.00   1.00    2.50    --  109.89-111.00 150.00   26
  9  \w    114.00 178.00   1.00    2.50    --  109.89 111.00  30.00   64
 10  \w     45.00  89.00   1.00    2.50    --  109.89-111.00-120.00   44
 11  \w     44.00 103.00   1.00    2.50    --  109.89-111.00 120.00   59
 12  \w     85.00 110.00   1.00    2.50    --  109.89-111.00 150.00   25
 13  \w     84.00 177.00   1.00    2.50    --  109.89  25.00-120.00   93
 14  \w     89.00 178.00   1.00    2.50    --  109.89  50.00 120.00   89
 15  \w     69.00 106.00   1.00    2.50    --  109.89 -25.00  60.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0161749000
_diffrn_orient_matrix_UB_12      -0.1219044000
_diffrn_orient_matrix_UB_13      -0.0345468000
_diffrn_orient_matrix_UB_21      0.1243780000
_diffrn_orient_matrix_UB_22      -0.0093215000
_diffrn_orient_matrix_UB_23      0.0474645000
_diffrn_orient_matrix_UB_31      -0.0644266000
_diffrn_orient_matrix_UB_32      -0.0486429000
_diffrn_orient_matrix_UB_33      0.0775283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.033
_diffrn_reflns_theta_min         4.697
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0608P)^2^+2.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3505
_reflns_number_total             3911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03022k2.cif
_cod_data_source_block           liujj20190412c
_cod_depositor_comments
'Adding full bibliography for 7058629--7058631.cif.'
_cod_database_code               7058629
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Br Zn'
_shelx_estimated_absorpt_t_max   0.656
_shelx_estimated_absorpt_t_min   0.545
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O12(H12A,H12B)
2.b Rotating group:
 O10(H10A,H10B), O7(H7A,H7B), O9(H9A,H9B), O11(H11A,H11B), O8(H8A,H8B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C4(H4), C6(H6), C5(H5), C11(H11), C7(H7)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              36242
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.095
_oxdiff_exptl_absorpt_empirical_full_min 0.759