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_7706833
_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), 2(C0.7 H3.1 O0.5), 2(H2 O0.5)'
_chemical_formula_sum            'C21.4 H36.2 Co Eu N8 O13'
_chemical_formula_weight         824.47
_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             2021-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-03-05 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 0.849
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13625
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.292
_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    2.637
_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    1.782
_exptl_crystal_description       block
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0519P)^2^+5.4039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3205
_reflns_number_total             3568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04358c2.cif
_cod_data_source_block           co-eu_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7706831--7706834.cif.'
_cod_original_formula_sum        'C21.40 H36.20 Co Eu N8 O13'
_cod_database_code               7706833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.486
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N0-C00J \\sim N008-C00J \\sim N0-C4 \\sim N008-C00L \\sim C4-C00N \\sim
C00M-C00L \\sim C2-C00N ~
 C00M-C00G \\sim C1-C2 \\sim C00G-C00F \\sim C3-C1 \\sim C00H-C00F \\sim N0-C3
\\sim N008-C00H
 with sigma of 0.02
 Eu01-H00a \\sim Eu01-H00b
 with sigma of 0.02
3. Rigid bond restraints
 N008, C00F, H00F, C00G, C00H, H00H, C00L, H00L, C00M, H00M, N0, C1, H1, C2,
 C3, H3, C4, H4, C00N, H00N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C00G \\sim N008 \\sim C00F \\sim H00F \\sim C00H \\sim H00H \\sim C00L \\sim
H00L \\sim C00M \\sim H00M \\sim N0 \\sim C1 \\sim H1 \\sim C2 \\sim C3 \\sim
H3 \\sim C4 \\sim H4 \\sim C00N \\sim H00N: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(N008) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(C00G) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(N0)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C00N) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(H00i)=Sof(H00j)=Sof(N0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C00N)=Sof(H00N)=1-FVAR(1)
 Sof(N008)=Sof(C00F)=Sof(H00F)=Sof(C00G)=Sof(C00H)=Sof(H00H)=Sof(H00e)=
 Sof(H00g)=Sof(C00L)=Sof(H00L)=Sof(C00M)=Sof(H00M)=FVAR(1)
 Fixed Sof: O00K(0.5) O00N(0.5) O00O(0.5) H00s(0.5) H00t(0.5) C5(0.7) H5a(0.7)
 H5b(0.7) H5c(0.7)
6.a Free rotating group:
 O004(H00a,H00b), O00B(H00o,H00p), O00N(H00q,H00r), O00O(H00s,H00t)
6.b Rotating group:
 O009(H00c,H00d)
6.c Secondary CH2 refined with riding coordinates:
 C00J(H00e,H00g), C00J(H00i,H00j)
6.d Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00L(H00L), C00M(H00M), C1(H1), C3(H3), C4(H4),
 C00N(H00N)
6.e Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c)
6.f Idealised tetrahedral OH refined as rotating group:
 O00K(H00K)
;
_shelx_res_checksum              83748
_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