How the spin state tunes the slow magnetic relaxation field dependence in spin crossover cobalt(II) complexes.
Rabelo, Renato; Toma, Luminita; Julve, Miguel; Lloret, Francesc; Pasán, Jorge; Cangussu, Danielle; Ruiz-García, Rafael; Cano, Joan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5507–5520; doi:10.1039/d4dt00059e

data_7715187
_publ_section_title
;
 How the spin state tunes the slow magnetic relaxation field dependence in
 spin crossover cobalt(II) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5507
_journal_page_last               5520
_journal_paper_doi               10.1039/d4dt00059e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 Co I4 N6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C40 H29 Cl2 Co I4 N7 O8'
_chemical_formula_weight         1373.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5152(3)
_cell_length_b                   39.5528(8)
_cell_length_c                   18.4447(4)
_cell_measurement_reflns_used    130575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.741
_cell_measurement_theta_min      2.210
_cell_volume                     9124.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            130575
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.6762.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_description       prism
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         23025
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+21.0669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20062
_reflns_number_total             23025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00059e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7715184--7715187.cif.'
_cod_database_code               7715187
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.562
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I2-C17 \\sim I2A-C17
 with sigma of 0.02
 I7-C61 \\sim I7A-C61
 with sigma of 0.02
 Cl4-O13 \\sim Cl4-O13A
 with sigma of 0.02
 Cl4-O14 \\sim Cl4-O14A
 with sigma of 0.02
 Cl4-O16 \\sim Cl4-O16A
 with sigma of 0.02
 Cl4-O15 \\sim Cl4-O15A
 with sigma of 0.02
 Cl4-O13 \\sim Cl4-O16 \\sim Cl4-O14 \\sim Cl4-O15
 with sigma of 0.02
 O13-O14 \\sim O13-O15 \\sim O13-O16 \\sim O14-O15 \\sim O14-O16 \\sim O15-O16
 with sigma of 0.02
 Cl4-O13A \\sim Cl4-O16A \\sim Cl4-O14A \\sim Cl4-O15A
 with sigma of 0.02
 O13A-O14A \\sim O13A-O15A \\sim O13A-O16A \\sim O14A-O15A \\sim O14A-O16A
\\sim O15A-O16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(I2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) = Uanis(O14A)
Uanis(O16) = Uanis(O16A)
Uanis(O15A) = Uanis(O15)
Uanis(O13) = Uanis(O13A)
4. Rigid body (RIGU) restrains
 Cl4, O13, O13A, O14, O14A, O15, O15A, O16, O16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(I2A)=1-FVAR(1)
 Sof(I2)=FVAR(1)
 Sof(I7A)=1-FVAR(2)
 Sof(I7)=FVAR(2)
 Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16A)=1-FVAR(3)
 Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68),
  C70(H70), C72(H72), C73(H73), C75(H75), C76(H76)
6.b Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C)
;
_shelx_res_checksum              82817
_olex2_submission_special_instructions 'No special instructions were received'