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_7045147
_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(H6 Mg0.5 O3), 2(C9 H6 N O5 S)'
_chemical_formula_sum            'C18 H24 Mg N2 O16 S2'
_chemical_formula_weight         612.82
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-07
_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                87.381(5)
_cell_angle_beta                 80.708(5)
_cell_angle_gamma                83.888(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1898(5)
_cell_length_b                   8.9388(6)
_cell_length_c                   16.7878(10)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.3060
_cell_measurement_theta_min      5.0020
_cell_volume                     1205.45(13)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_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   -117.00 -24.00   1.00    9.00    --  -40.91 -38.00-180.00   93
  2  \w   -117.00 -22.00   1.00    9.00    --  -40.91 -38.00 -90.00   95
  3  \w      2.00  58.00   1.00    9.00    --   40.91 -99.00 150.00   56
  4  \w     28.00  59.00   1.00    9.00    --   40.91  38.00  60.00   31
  5  \w     67.00 111.00   1.00    9.00    --   40.91  38.00  60.00   44
  6  \w     23.00  78.00   1.00    9.00    --   40.91-125.00  90.00   55
  7  \w     49.00  95.00   1.00    9.00    --   40.91-125.00 -90.00   46
  8  \w     38.00  68.00   1.00   20.00    --  113.00 -95.00-120.00   30
  9  \w     69.00 133.00   1.00   20.00    --  113.00 -61.00 -30.00   64
 10  \w     79.00 137.00   1.00   20.00    --  113.00 -61.00-150.00   58
 11  \w    112.00 175.00   1.00   20.00    --  113.00 111.00  30.00   63
 12  \w     94.00 175.00   1.00   20.00    --  113.00  45.00 120.00   81
 13  \w     42.00 138.00   1.00   20.00    --  113.00 -30.00  90.00   96
 14  \w     86.00 138.00   1.00   20.00    --  113.00 -77.00  30.00   52
 15  \w     58.00 116.00   1.00   20.00    --  113.00-111.00-150.00   58
 16  \w     35.00  60.00   1.00   20.00    --  113.00-111.00 -30.00   25
 17  \w     79.00 105.00   1.00   20.00    --  113.00-111.00 -30.00   26
 18  \w     44.00 116.00   1.00   20.00    --  113.00-111.00  30.00   72
 19  \w     32.00 167.00   1.00   20.00    --  113.00 -15.00 -60.00  135
;
_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      -0.1003356000
_diffrn_orient_matrix_UB_12      -0.0127199000
_diffrn_orient_matrix_UB_13      0.0855190000
_diffrn_orient_matrix_UB_21      -0.0651643000
_diffrn_orient_matrix_UB_22      0.1677092000
_diffrn_orient_matrix_UB_23      -0.0054175000
_diffrn_orient_matrix_UB_31      -0.1496272000
_diffrn_orient_matrix_UB_32      -0.0421945000
_diffrn_orient_matrix_UB_33      -0.0362084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8127
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.450
_diffrn_reflns_theta_min         4.978
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77087
_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    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0674P)^2^+0.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4550
_reflns_number_total             4876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04276k2.cif
_cod_data_source_block           cryst-Mg
_cod_depositor_comments
'Adding full bibliography for 7045147--7045148.cif.'
_cod_original_cell_volume        1205.47(13)
_cod_database_code               7045147
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N S Mg'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C18(H18)
;
_shelx_res_checksum              15359
_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 5.033
_oxdiff_exptl_absorpt_empirical_full_min 0.264