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_7706831
_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 H21.058 Co Dy N8 O8, 4(H2 O), 2(H2 O0.5)'
_chemical_formula_sum            'C20 H33.06 Co Dy N8 O13'
_chemical_formula_weight         815.03
_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
;
2021-03-10 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.912(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.882(3)
_cell_length_b                   8.0889(7)
_cell_length_c                   20.090(2)
_cell_measurement_reflns_used    2003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1730
_cell_measurement_theta_min      2.1540
_cell_volume                     3056.5(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  Rigaku_AFC12K_724P_007HF_Mo
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.041
_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 brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.694
_exptl_transmission_factor_min   0.539
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2320
_reflns_number_total             3540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04358c2.cif
_cod_data_source_block           co-dy
_cod_depositor_comments
'Adding full bibliography for 7706831--7706834.cif.'
_cod_database_code               7706831
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.712
_shelx_estimated_absorpt_t_min   0.581
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H00p-O00M
 0.84 with sigma of 0.01
 O00M-H00q
 0.84 with sigma of 0.01
 H00q-O00M
 0.84 with sigma of 0.01
 H00p-H00q
 1.34 with sigma of 0.04
 N008-C00K \\sim N0-C00K \\sim N008-C00H \\sim N0-C2 \\sim C00H-C00G \\sim
C2-C1 \\sim C00G-C00E \\sim C1-
 C00F \\sim C00L-C00E \\sim C00M-C00F \\sim C00L-C00J \\sim C3-C00M \\sim
N008-C00J \\sim N0-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N008) \\sim Ueq, Uanis(C00E) \\sim Ueq, Uanis(C00G) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(N0)
\\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C00M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C3)=Sof(H3)=Sof(C00M)=Sof(H00M)=Sof(C00F)=Sof(H00i)=Sof(H00k)=Sof(N0)=
 Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(C2)=Sof(H2)=1-FVAR(1)
 Sof(C00H)=Sof(H00H)=Sof(N008)=Sof(C00J)=Sof(H00J)=Sof(C00L)=Sof(H00L)=
 Sof(C00E)=Sof(C00G)=Sof(H00G)=Sof(H00e)=Sof(H00f)=FVAR(1)
 Fixed Sof: O00M(0.5) O1(0.5) H1c(0.5) H1d(0.5) O2(0.5) H2a(0.5) H2b(0.5)
5.a Free rotating group:
 O00A(H00n,H00o), O1(H1c,H1d), O2(H2a,H2b)
5.b Rotating group:
 O003(H00a,H00b), O005(H00c,H00d)
5.c Secondary CH2 refined with riding coordinates:
 C00K(H00e,H00f), C00K(H00i,H00k), C1(H1a,H1b)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C00M(H00M), C00H(H00H), C00J(H00J), C00L(H00L), C00G(H00G), C2(H2)
5.e Fitted hexagon refined as free rotating group:
 C00H(N008,C00J,C00L,C00E,C00G)
;
_shelx_res_checksum              61841
_olex2_submission_special_instructions 'No special instructions were received'