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_7132477
_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 Fe2 N24 Zn, 2(H2 O), 1.5(O), 0.5(C H4 O)'
_chemical_formula_sum            'C42.5 H40 B2 Fe2 N24 O4 Zn'
_chemical_formula_weight         1149.67
_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
_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                68.011(2)
_cell_angle_beta                 86.398(2)
_cell_angle_gamma                78.696(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3580(4)
_cell_length_b                   13.8278(5)
_cell_length_c                   16.4558(5)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.79
_cell_measurement_theta_min      4.57
_cell_volume                     2556.72(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker Instrument Server (BIS) V6.2.15/2021-03-15'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0618
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            111516
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.837
_diffrn_reflns_theta_max         66.837
_diffrn_reflns_theta_min         3.508
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.7808.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1174
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0532P)^2^+4.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8178
_reflns_number_total             8940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03647b2.cif
_cod_data_source_block           complex-2_Zn
_cod_depositor_comments
'Adding full bibliography for 7132476--7132479.cif.'
_cod_original_formula_sum        'C42.50 H40 B2 Fe2 N24 O4 Zn'
_cod_database_code               7132477
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(H28A)=Sof(N14A)=Sof(N15A)=1-FVAR(1)
 Sof(N15)=Sof(H28)=Sof(N14)=FVAR(1)
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30(0.5) C30A(0.5) H30A(0.5) C29A(0.5)
 H29A(0.5) O4(0.5) O6(0.5) H6A(0.5) O3(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) O5(0.5)
3.a Free rotating group:
 O1(H1B,H1C), O2(H2B,H2C)
3.b Ternary CH refined with riding coordinates:
 B2(H2), B1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C41(H41), C42(H42), C1(H1), C15(H15), C17(H17), C28(H28), C28(H28A),
  C34(H34), C18(H18), C36(H36), C7(H7), C35(H35), C14(H14), C13(H13), C9(H9),
 C37(H37), C23(H23), C21(H21), C4(H4), C20(H20), C8(H8), C39(H39), C26(H26),
 C38(H38), C24(H24), C5(H5), C3(H3), C27(H27), C6(H6), C2(H2A), C29(H29),
 C30(H30), C30A(H30A), C29A(H29A)
3.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
3.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_shelx_res_checksum              50256
_shelx_hkl_checksum              90715
_olex2_submission_special_instructions 'No special instructions were received'