Coordination-driven fast self-assembly of a charge-transfer hydrogel with reversible photochromism.
Liao, Jian-Zhen; Wang, Sa-Sa; Wu, Xiao-Yuan; Yu, Rongmin; Lu, Can-Zhong; Chen, Xu-Lin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1027–1031; doi:10.1039/c7dt04276k

data_7045148
_publ_section_title
;
 Coordination-driven fast self-assembly of a charge-transfer hydrogel with
 reversible photochromism.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1027
_journal_page_last               1031
_journal_paper_doi               10.1039/c7dt04276k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(Co0.5 H6 O3), 2(C9 H6 N O5 S)'
_chemical_formula_sum            'C18 H24 Co N2 O16 S2'
_chemical_formula_weight         647.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.674(8)
_cell_angle_beta                 80.395(8)
_cell_angle_gamma                83.892(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1585(7)
_cell_length_b                   8.9229(7)
_cell_length_c                   16.8650(18)
_cell_measurement_reflns_used    2124
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      71.8510
_cell_measurement_theta_min      4.9890
_cell_volume                     1203.32(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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_environment      N~2~
_diffrn_ambient_temperature      99.99(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.943
_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    -61.00  26.00   1.00   10.00    --  -42.70  57.00 120.00   87
  2  \w    -69.00  16.00   1.00   10.00    --  -42.70  57.00 -90.00   85
  3  \w   -112.00 -16.00   1.00   10.00    --  -42.70 -57.00 -30.00   96
  4  \w     39.00  65.00   1.00   10.00    --   42.70-125.00-180.00   26
  5  \w     29.00 133.00   1.00   10.00    --  102.88 -77.00-120.00  104
  6  \w     82.00 108.00   1.00   10.00    --  102.88 -94.00   0.00   26
  7  \w     89.00 114.00   1.00   10.00    --  102.88-125.00   0.00   25
  8  \w     94.00 125.00   1.00   10.00    --  102.88 -77.00 120.00   31
  9  \w     73.00 109.00   1.00   10.00    --  102.88 -94.00 120.00   36
 10  \w     37.00  63.00   1.00   10.00    --  102.88-125.00   0.00   26
 11  \w     35.00  68.00   1.00   10.00    --  102.88 -77.00 120.00   33
 12  \w     22.00  59.00   1.00   10.00    --  102.88 -94.00 120.00   37
 13  \w     34.00  59.00   1.00   10.00    --  102.88 -45.00 -60.00   25
 14  \w     71.00 127.00   1.00   10.00    --  102.88 -45.00 -60.00   56
 15  \w     81.00 172.00   1.00   10.00    --  102.88  30.00-120.00   91
 16  \w    105.00 154.00   1.00   10.00    --  102.88 125.00 -60.00   49
 17  \w    146.00 172.00   1.00   10.00    --  102.88 125.00-180.00   26
 18  \w     79.00 173.00   1.00   10.00    --  102.88  45.00 -60.00   94
 19  \w     88.00 133.00   1.00   10.00    --  102.88  30.00  30.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0543962000
_diffrn_orient_matrix_UB_12      -0.1386849000
_diffrn_orient_matrix_UB_13      0.0510866000
_diffrn_orient_matrix_UB_21      -0.0937020000
_diffrn_orient_matrix_UB_22      0.1043105000
_diffrn_orient_matrix_UB_23      0.0670030000
_diffrn_orient_matrix_UB_31      -0.1591143000
_diffrn_orient_matrix_UB_32      0.0072341000
_diffrn_orient_matrix_UB_33      -0.0385817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7237
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.422
_diffrn_reflns_theta_min         4.986
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (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    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1327P)^2^+4.2069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             4486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04276k2.cif
_cod_data_source_block           cryst-Co
_cod_depositor_comments
'Adding full bibliography for 7045147--7045148.cif.'
_cod_original_cell_volume        1203.33(19)
_cod_database_code               7045148
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N S Co'
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     65.72
_olex2_refinement_description
;
1. Restrained distances
 O11-H11D
 0.84 with sigma of 0.01
 O11-H11C
 0.84 with sigma of 0.01
 O12-H12A
 0.84 with sigma of 0.01
 O12-H12B
 0.84 with sigma of 0.01
 O13-H13A
 0.84 with sigma of 0.01
 H13B-O13
 0.84 with sigma of 0.01
 H16A-O16
 0.84 with sigma of 0.01
 H14A-O14
 0.84 with sigma of 0.01
 O14-H14B
 0.84 with sigma of 0.01
 O16-H16B
 0.84 with sigma of 0.01
 H15A-O15
 0.84 with sigma of 0.01
 H15B-O15
 0.84 with sigma of 0.01
 C8-H8
 0.93 with sigma of 0.01
 H9-C9
 0.93 with sigma of 0.01
 H17-C17
 0.93 with sigma of 0.01
 H18-C18
 0.93 with sigma of 0.01
 H1A-C1
 0.97 with sigma of 0.01
 C1-H1B
 0.97 with sigma of 0.01
 H11A-C11
 0.97 with sigma of 0.01
 C11-H11A
 0.97 with sigma of 0.01
 C10-H10A
 0.97 with sigma of 0.01
 H10B-C10
 0.97 with sigma of 0.01
 C2-H2A
 0.97 with sigma of 0.01
 C2-H2B
 0.97 with sigma of 0.01
 H12B-H12A
 1.33 with sigma of 0.02
 H13B-H13A
 1.33 with sigma of 0.02
 H16A-H16B
 1.33 with sigma of 0.02
 H15A-H15B
 1.33 with sigma of 0.02
 H1B-H1A
 1.33 with sigma of 0.02
;
_shelx_res_checksum              86781
_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 2.004
_oxdiff_exptl_absorpt_empirical_full_min 0.268