Modulation of single-chain magnet behaviour in a heterometallic Fe<sub>2</sub>Co cyanide-bridged 2D sheet.
Kharel, Ranjan; Yadav, Jyoti; Konar, Sanjit; Chemical communications (Cambridge, England) 60 (2024) 839–842; doi:10.1039/d3cc03647b

data_7132478
_publ_section_title
;
 Modulation of single-chain magnet behaviour in a heterometallic
 Fe<sub>2</sub>Co cyanide-bridged 2D sheet.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              839
_journal_page_last               842
_journal_paper_doi               10.1039/d3cc03647b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42 H34 B2 Co Fe2 N24'
_chemical_formula_sum            'C42 H34 B2 Co Fe2 N24'
_chemical_formula_weight         1067.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.189(3)
_cell_angle_beta                 86.117(4)
_cell_angle_gamma                80.393(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9253(7)
_cell_length_b                   13.8081(8)
_cell_length_c                   16.3778(9)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.81
_cell_measurement_theta_min      2.91
_cell_volume                     2468.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51522
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        63.987
_diffrn_reflns_theta_max         63.987
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    7.732
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.7634.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1086
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0506P)^2^+1.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6059
_reflns_number_total             7905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03647b2.cif
_cod_data_source_block           Complex-1_desol
_cod_depositor_comments
'Adding full bibliography for 7132476--7132479.cif.'
_cod_database_code               7132478
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
1.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C15(H15), C24(H24), C7(H7), C1(H1), C23(H23), C36(H36), C40(H40),
 C8(H8), C9(H9), C29(H29), C39(H39), C3(H3), C2(H2), C30(H30), C35(H35),
 C17(H17), C21(H21), C42(H42), C18(H18), C6(H6), C37(H37), C26(H26), C27(H27),
 C34(H34), C4(H4), C38(H38), C20(H20), C5(H5), C41(H41), C13(H13), C14(H14)
;
_shelx_res_checksum              29256
_shelx_hkl_checksum              69705
_olex2_submission_special_instructions 'No special instructions were received'