Three-component D-A hybrid heterostructures with enhanced photochromic, photomodulated luminescence and selective anion-sensing properties.
Li, Meng-Hua; Lv, Shu-Li; You, Ming-Hua; Lin, Mei-Jin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13083–13089; doi:10.1039/d0dt02390f

data_7705229
_publ_section_title
;
 Three-component D-A hybrid heterostructures with enhanced photochromic,
 photomodulated luminescence and selective anion-sensing properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13083
_journal_page_last               13089
_journal_paper_doi               10.1039/d0dt02390f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H20 Dy N2 O8, C6 Co N6, H2 O'
_chemical_formula_sum            'C20 H22 Co Dy N8 O9'
_chemical_formula_weight         739.88
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.279(5)
_cell_length_b                   11.3714(10)
_cell_length_c                   21.267(4)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7470
_cell_measurement_theta_min      1.9250
_cell_volume                     5755(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -31.00   6.00   0.50   10.00    --    5.00  28.00 -43.00   74
  2  \w    -18.00  15.00   0.50   10.00    --    5.00  55.00-150.00   66
  3  \w      5.00  31.00   0.50   10.00    --   -9.60  43.00 150.00   52
  4  \w     34.00  59.00   0.50   10.00    --   -9.60  43.00 150.00   50
  5  \w    -99.00  -8.00   0.50   10.00    --   -9.60  43.00 150.00  182
  6  \w    -94.00  75.00   0.50   10.00    --   -9.60  55.00-120.00  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246652000
_diffrn_orient_matrix_UB_12      0.0201527000
_diffrn_orient_matrix_UB_13      -0.0080670000
_diffrn_orient_matrix_UB_21      0.0164846000
_diffrn_orient_matrix_UB_22      0.0208223000
_diffrn_orient_matrix_UB_23      0.0412604000
_diffrn_orient_matrix_UB_31      0.0027451000
_diffrn_orient_matrix_UB_32      0.0552793000
_diffrn_orient_matrix_UB_33      -0.0123254000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.085
_refine_diff_density_min         -3.583
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0667
_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^)+(0.1880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3784
_reflns_number_total             5090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02390f2.cif
_cod_data_source_block           co-dy-3
_cod_depositor_comments
'Adding full bibliography for 7705227--7705229.cif.'
_cod_original_cell_volume        5756(2)
_cod_database_code               7705229
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.680
_shelx_estimated_absorpt_t_min   0.489
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy3-H7a \\sim Dy3-H7b
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O7(H7a,H7b), O9(H9a,H9b)
4.b Rotating group:
 O5(H5a,H5b), O8(H8a,H8b), O2(H2a,H2b)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2c,H2d), C13(H13a,H13b)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C11(H11), C9(H9), C10(H10), C7(H7), C3(H3), C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              80537
_shelx_fab_checksum              28493
_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 4.110
_oxdiff_exptl_absorpt_empirical_full_min 0.567