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_7705228
_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 N2 O8 Sm, C6 Co N6, 0.5(H O), 2(H2 O)'
_chemical_formula_sum            'C20 H24.5 Co N8 O10.5 Sm'
_chemical_formula_weight         754.25
_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 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.659(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.267(2)
_cell_length_b                   11.4024(6)
_cell_length_c                   21.1252(14)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.54
_cell_volume                     5713.4(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.542
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0280P)^2^+31.3009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4576
_reflns_number_total             5042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02390f2.cif
_cod_data_source_block           c2
_cod_depositor_comments
'Adding full bibliography for 7705227--7705229.cif.'
_cod_original_formula_sum        'C20 H24.50 Co N8 O10.50 Sm'
_cod_database_code               7705228
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.616
_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. Restrained distances
 Sm1-H8a \\sim Sm1-H8b
 with sigma of 0.02
 Sm1-H7a \\sim Sm1-H7b
 with sigma of 0.02
3. Others
 Fixed Sof: H6(0.5)
4.a Free rotating group:
 O8(H8a,H8b), O7(H7a,H7b), O6(H6), O5(H5a,H5b)
4.b Rotating group:
 O11(H11a,H11b)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C8(H8c,H8d)
4.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C13(H13), C10(H10), C18(H18), C12(H12), C9(H9), C16(H16), C15(H15)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6970
_shelx_fab_checksum              26398
_olex2_submission_special_instructions 'No special instructions were received'