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_7132479
_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, H O0.7, 2.8(O)'
_chemical_formula_sum            'C42 H35 B2 Co Fe2 N24 O3.5'
_chemical_formula_weight         1124.19
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-16 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.709(14)
_cell_angle_beta                 86.930(15)
_cell_angle_gamma                79.551(16)
_cell_formula_units_Z            2
_cell_length_a                   12.328(6)
_cell_length_b                   13.811(7)
_cell_length_c                   16.392(8)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    245(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.52
_cell_volume                     2557(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection
'Bruker Instrument Server (BIS) V6.2.15/2021-03-15'
_computing_data_reduction        'SAINT V8.40A (?, 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      245.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.884
_diffrn_reflns_theta_min         2.430
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1144
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0283P)^2^+1.7599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             10961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03647b2.cif
_cod_data_source_block           Complex-1_245K
_cod_depositor_comments
'Adding full bibliography for 7132476--7132479.cif.'
_cod_original_formula_sum        'C42 H35 B2 Co Fe2 N24 O3.50'
_cod_database_code               7132479
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O5C, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H17A)=Sof(N10A)=Sof(N11A)=1-FVAR(1)
 Sof(N10)=Sof(H17)=Sof(N11)=FVAR(1)
 Fixed Sof: C15(0.55) H15(0.55) C14(0.55) H14(0.55) O4(0.5) H4A(0.5) H4B(0.5)
 C16(0.45) H16(0.45) O5A(0.5) C13(0.45) H13(0.45) O2A(0.2) O1A(0.8) O5C(0.3)
 O2C(0.4) O5B(0.2) O2B(0.3) O3(0.1) O1B(0.2)
4.a Free rotating group:
 O4(H4A,H4B)
4.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
4.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C7(H7), C4(H4), C6(H6), C29(H29), C44(H44), C9(H9), C41(H41),
 C8(H8), C32(H32), C15(H15), C14(H14), C42(H42), C5(H5), C28(H28), C38(H38),
 C21(H21), C37(H37), C19(H19), C12(H12), C25(H25), C23(H23), C10(H10), C20(H20),
  C43(H43), C39(H39), C26(H26), C11(H11), C30(H30), C40(H40), C31(H31),
 C17(H17), C17(H17A), C16(H16), C13(H13)
;
_shelx_res_checksum              61127
_shelx_hkl_checksum              89700
_olex2_submission_special_instructions 'No special instructions were received'