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_7715184
_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 Br4 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C38 H26 Br4 Cl2 Co N6 O8'
_chemical_formula_weight         1144.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-30
_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                 93.8740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.19780(10)
_cell_length_b                   41.0395(6)
_cell_length_c                   36.5103(4)
_cell_measurement_reflns_used    14758
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      26.0050
_cell_measurement_theta_min      1.8530
_cell_volume                     12255.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            56042
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.590
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       sheet
_exptl_crystal_F_000             6732
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1680
_refine_ls_number_reflns         23462
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+57.8303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17684
_reflns_number_total             23462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00059e2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7715184--7715187.cif.'
_cod_database_code               7715184
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.386
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33B-N6
 1.45 with sigma of 0.02
 C33-N6
 1.45 with sigma of 0.02
 Cl2-O5 = Cl2-O6 = Cl2-O7 = Cl2-O8
 1.42 with sigma of 0.02
 O5-O6 = O5-O7 = O5-O8 = O6-O7 = O6-O8 = O7-O8
 2.32 with sigma of 0.02
 Cl2B-O5B = Cl2B-O6B = Cl2B-O7B = Cl2B-O8B
 1.42 with sigma of 0.02
 O5B-O6B = O5B-O7B = O5B-O8B = O6B-O7B = O6B-O8B = O7B-O8B
 2.32 with sigma of 0.02
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.42 with sigma of 0.02
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.32 with sigma of 0.02
 Cl3B-O9B = Cl3B-O10B = Cl3B-O11B = Cl3B-O12B
 1.42 with sigma of 0.02
 O9B-O10B = O9B-O11B = O9B-O12B = O10B-O11B = O10B-O12B = O11B-O12B
 2.32 with sigma of 0.02
 Cl5-O17 = Cl5-O18 = Cl5-O19 = Cl5-O20
 1.42 with sigma of 0.02
 O17-O18 = O17-O19 = O17-O20 = O18-O19 = O18-O20 = O19-O20
 2.32 with sigma of 0.02
 Cl5B-O17B = Cl5B-O18B = Cl5B-O19B = Cl5B-O20B
 1.42 with sigma of 0.02
 O17B-O18B = O17B-O19B = O17B-O20B = O18B-O19B = O18B-O20B = O19B-O20B
 2.32 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) = Uanis(O5B)
Uanis(O6) = Uanis(O6B)
Uanis(O7) = Uanis(O7B)
Uanis(O8) = Uanis(O8B)
Uanis(O17) = Uanis(O17B)
Uanis(O18) = Uanis(O18B)
Uanis(O19) = Uanis(O19B)
Uanis(O20) = Uanis(O20B)
Uanis(Cl2) = Uanis(Cl2B)
Uanis(Cl5) = Uanis(Cl5B)
Uanis(C33) = Uanis(C33B)
Uanis(C34) = Uanis(C34B)
Uanis(C35) = Uanis(C35B)
Uanis(C36) = Uanis(C36B)
Uanis(C37) = Uanis(C37B)
Uanis(C38) = Uanis(C38B)
Uanis(C71) = Uanis(C71B)
Uanis(C72) = Uanis(C72B)
Uanis(C73) = Uanis(C73B)
Uanis(C74) = Uanis(C74B)
Uanis(C75) = Uanis(C75B)
Uanis(C76) = Uanis(C76B)
4. Others
 Sof(C71B)=Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=
 Sof(C75B)=Sof(C76B)=Sof(H76B)=Sof(Br8B)=1-FVAR(1)
 Sof(C71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=
 Sof(C76)=Sof(H76)=Sof(Br8)=FVAR(1)
 Sof(C33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(Br4B)=1-FVAR(2)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(C38)=Sof(H38)=Sof(Br4)=FVAR(2)
 Sof(Cl2B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(3)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 Sof(Cl5B)=Sof(O17B)=Sof(O18B)=Sof(O19B)=Sof(O20B)=1-FVAR(4)
 Sof(Cl5)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=FVAR(4)
 Sof(Cl3B)=Sof(O9B)=Sof(O10B)=Sof(O11B)=Sof(O12B)=1-FVAR(5)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C36(H36), C38(H38), C34B(H34B), C36B(H36B), C37B(H37B), C38B(H38B), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C57(H57), C59(H59), C60(H60), C61(H61),
 C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C70(H70), C72(H72), C74(H74),
  C75(H75), C76(H76), C72B(H72B), C73B(H73B), C74B(H74B), C76B(H76B), C78(H78),
 C79(H79), C80(H80), C82(H82), C83(H83), C85(H85), C86(H86), C87(H87), C89(H89),
  C91(H91), C92(H92), C93(H93), C95(H95), C97(H97), C98(H98), C99(H99),
 C101(H101), C102(H102), C104(H104), C105(H105), C106(H106), C108(H108),
 C110(H110), C111(H111), C112(H112), C114(H114)
5.b Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C33B(C34B,C35B,C36B,C37B,C38B), C71(C72,C73,C74,C75,
 C76), C71B(C72B,C73B,C74B,C75B,C76B)
;
_shelx_res_checksum              82755
_olex2_submission_special_instructions 'No special instructions were received'