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_7058631
_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, C6 H7 N, 2(H2 O)'
_chemical_formula_sum            'C15 H24 N O13 Zn'
_chemical_formula_weight         491.72
_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             2019-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-26 deposited with the CCDC.    2019-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.837(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5890(3)
_cell_length_b                   11.8282(3)
_cell_length_c                   15.8135(4)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      72.4470
_cell_measurement_theta_min      3.7360
_cell_volume                     1979.60(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.976
_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     34.00  59.00   1.00    1.00    --    0.00  57.00-120.00   25
  2  \w     -3.00  29.00   1.00    1.00    --    0.00 -99.00 120.00   32
  3  \w    -13.00  18.00   1.00    1.00    --    0.00  57.00-120.00   31
  4  \w    -77.00 -52.00   1.00    1.00    --    0.00 178.00-120.00   25
  5  \w     39.00 100.00   1.00    1.00    --   55.26  77.00  30.00   61
  6  \w     40.00 102.00   1.00    1.00    --   55.26  57.00 -90.00   62
  7  \w     55.00  81.00   1.00    1.00    --   55.26 -99.00-180.00   26
  8  \w     31.00 109.00   1.00    1.00    --   55.26-131.00-155.00   78
  9  \w     34.00 112.00   1.00    1.00    --   55.26  57.00-180.00   78
 10  \w     11.00  37.00   1.00    1.00    --   55.26 -77.00  90.00   26
 11  \w     51.00  88.00   1.00    2.00    --  110.51-131.00-155.00   37
 12  \w     39.00 106.00   1.00    2.00    --  110.51-111.00-120.00   67
 13  \w     84.00 133.00   1.00    2.00    --  110.51 -64.00-120.00   49
 14  \w     41.00 132.00   1.00    2.00    --  110.51 -50.00   0.00   91
 15  \w    102.00 166.00   1.00    2.00    --  110.51 111.00 -60.00   64
 16  \w    151.00 177.00   1.00    2.00    --  110.51 111.00 150.00   26
 17  \w     88.00 114.00   1.00    2.00    --  110.51-111.00 -30.00   26
 18  \w    111.00 178.00   1.00    2.00    --  110.51  64.00  30.00   67
 19  \w     44.00  71.00   1.00    2.00    --  110.51 -64.00-120.00   27
 20  \w     37.00  87.00   1.00    2.00    --  110.51 -12.00 120.00   50
;
_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      0.0250591000
_diffrn_orient_matrix_UB_12      0.1118101000
_diffrn_orient_matrix_UB_13      0.0476247000
_diffrn_orient_matrix_UB_21      -0.0137705000
_diffrn_orient_matrix_UB_22      -0.0617891000
_diffrn_orient_matrix_UB_23      0.0849893000
_diffrn_orient_matrix_UB_31      0.1426939000
_diffrn_orient_matrix_UB_32      -0.0255280000
_diffrn_orient_matrix_UB_33      0.0029965000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.434
_diffrn_reflns_theta_min         4.669
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+2.0058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3245
_reflns_number_total             3822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03022k2.cif
_cod_data_source_block           liujj0426d
_cod_depositor_comments
'Adding full bibliography for 7058629--7058631.cif.'
_cod_original_cell_volume        1979.61(9)
_cod_database_code               7058631
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Br Zn'
_shelx_estimated_absorpt_t_max   0.647
_shelx_estimated_absorpt_t_min   0.535
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
2.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O8(H8A,H8B), O11(H11A,H11B), O7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C13(H13), C6(H6), C2(H2), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              22969
_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 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.778