Photochromism and photomagnetism in three cyano-bridged 3d-4f heterobimetallic viologen frameworks.
Li, Meng-Hua; You, Ming-Hua; Lin, Mei-Jin; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4959–4966; doi:10.1039/d0dt04358c

data_7706832
_publ_section_title
;
 Photochromism and photomagnetism in three cyano-bridged 3d-4f
 heterobimetallic viologen frameworks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4959
_journal_page_last               4966
_journal_paper_doi               10.1039/d0dt04358c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C20 H20 Co Eu N8 O8, 3(H2 O)'
_chemical_formula_sum            'C20 H26 Co Eu N8 O11'
_chemical_formula_weight         765.38
_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             2021-02-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.793(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8318(8)
_cell_length_b                   8.1069(2)
_cell_length_c                   20.1876(7)
_cell_measurement_reflns_used    6624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0230
_cell_measurement_theta_min      2.1250
_cell_volume                     3072.62(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -99.00  80.00   0.50   12.00    --   -9.60  49.00-114.00  358
  2  \w    -91.00 -65.00   0.50   12.00    --   -9.60  55.00 -60.00   52
  3  \w     -2.00  50.00   0.50   12.00    --   -9.60  55.00 -60.00  104
  4  \w    -99.00   3.00   0.50   12.00    --   -9.60  43.00   0.00  204
;
_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      0.0075371000
_diffrn_orient_matrix_UB_12      0.0602878000
_diffrn_orient_matrix_UB_13      -0.0221154000
_diffrn_orient_matrix_UB_21      -0.0296789000
_diffrn_orient_matrix_UB_22      -0.0272730000
_diffrn_orient_matrix_UB_23      -0.0281138000
_diffrn_orient_matrix_UB_31      -0.0221186000
_diffrn_orient_matrix_UB_32      0.0572566000
_diffrn_orient_matrix_UB_33      0.0098474000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77750
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0582P)^2^+13.2246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2520
_reflns_number_total             2715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04358c2.cif
_cod_data_source_block           co-eu
_cod_depositor_comments
'Adding full bibliography for 7706831--7706834.cif.'
_cod_database_code               7706832
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.679
_shelx_estimated_absorpt_t_min   0.487
_reflns_odcompleteness_completeness 99.51
_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.a Free rotating group:
 O00B(H00I,H00J)
2.b Rotating group:
 O003(H00A,H00B), O007(H00C,H00D)
2.c Secondary CH2 refined with riding coordinates:
 C00J(H00E,H00G)
2.d Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00L(H00L), C00M(H00M)
;
_smtbx_masks_void_probe_radius   0.6
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              95063
_shelx_fab_checksum              85827
_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.932