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_7705227
_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 Eu N2 O8, C6 Co N6, 2(H2 O), H O'
_chemical_formula_sum            'C20 H25 Co Eu N8 O11'
_chemical_formula_weight         764.37
_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             2020-06-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.279(4)
_cell_length_b                   11.3928(6)
_cell_length_c                   21.323(3)
_cell_measurement_reflns_used    8904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1600
_cell_measurement_theta_min      2.7460
_cell_volume                     5770(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.825
_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    -74.00 -48.00   0.50   12.00    --   -9.60  43.00 128.00   52
  2  \w     -6.00  20.00   0.50   12.00    --    5.00  55.00-150.00   52
  3  \w    -99.00  80.00   0.50   12.00    --   -9.60  43.00-120.00  358
  4  \w    -23.00  78.00   0.50   12.00    --   -9.60  43.00 128.00  202
;
_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      -0.0095010000
_diffrn_orient_matrix_UB_12      -0.0339034000
_diffrn_orient_matrix_UB_13      0.0167553000
_diffrn_orient_matrix_UB_21      0.0268877000
_diffrn_orient_matrix_UB_22      -0.0266152000
_diffrn_orient_matrix_UB_23      0.0279357000
_diffrn_orient_matrix_UB_31      0.0087813000
_diffrn_orient_matrix_UB_32      0.0449818000
_diffrn_orient_matrix_UB_33      0.0292339000
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23172
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.371
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65811
_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            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0398P)^2^+2.3787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5051
_reflns_number_total             6559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02390f2.cif
_cod_data_source_block           bcebpy-cocn
_cod_depositor_comments
'Adding full bibliography for 7705227--7705229.cif.'
_cod_original_cell_volume        5770.4(18)
_cod_database_code               7705227
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.89
_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) groups, All O(H,H) groups
2. Others
 Fixed Sof: H00W(0.5) H1(0.5)
3.a Free rotating group:
 O00H(H00P,H00Q), O00J(H00W), O00Y(H00T,H00U), O1(H1)
3.b Rotating group:
 O003(H00A,H00B), O008(H00C,H00D), O00D(H00E,H00F), O00G(H00G,H00H)
3.c Secondary CH2 refined with riding coordinates:
 C00Q(H00I,H00J), C00T(H00K,H00O)
3.d Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C00S(H00S), C00V(H00V),
 C011(H011), C013(H013)
;
_shelx_res_checksum              46888
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.797