Cyano-bridged {Fe<sub>2</sub>Co} assemblies showing metamagnetic transition and a magnetocaloric effect.
Gao, Yu-Jing; Luo, Ji-Peng; Yin, Nan; Shi, Quan; Meng, Yin-Shan; Liu, Tao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11542–11550; doi:10.1039/d5dt01187f

data_7719071
_publ_section_title
;
 Cyano-bridged {Fe<sub>2</sub>Co} assemblies showing metamagnetic
 transition and a magnetocaloric effect.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11542
_journal_page_last               11550
_journal_paper_doi               10.1039/d5dt01187f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '0.5(C94 H108 B4 Co2 Fe4 N44 O2), H4 O2'
_chemical_formula_sum            'C47 H58 B2 Co Fe2 N22 O3'
_chemical_formula_weight         1171.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2025-06-08 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7794(7)
_cell_length_b                   26.5742(13)
_cell_length_c                   14.1204(6)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.52
_cell_volume                     5545.8(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.516
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.8715.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1771
_reflns_number_total             2548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01187f2.cif
_cod_data_source_block           zhl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719070--7719071.cif.'
_cod_database_code               7719071
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C1 \\sim N2 \\sim C6 \\sim O1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.25) N2(0.5) H2(0.5) C2(0.5) H2A(0.5) C1(0.5) H1(0.5) N1(0.5)
 C5(0.5) H5(0.5) C4(0.5) H4(0.5) C3(0.5) H9A(0.5) H9B(0.5) H9C(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) H2B(0.5) H2C(0.5)
4.a Riding coordinates:
 O2(H2B,H2C)
4.b Ternary CH refined with riding coordinates:
 B1(H1A)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C1(H1), C5(H5), C4(H4), C11(H11), C16(H16)
4.d Fitted hexagon refined as free rotating group:
 C2(C1,N1,C5,C4,C3)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              8076
_shelx_hkl_checksum              73963
_olex2_submission_special_instructions 'No special instructions were received'