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_7132476
_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, 1.5(H2 O), 2(O)'
_chemical_formula_sum            'C42 H37 B2 Co Fe2 N24 O3.5'
_chemical_formula_weight         1126.20
_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                68.781(9)
_cell_angle_beta                 86.578(10)
_cell_angle_gamma                79.806(10)
_cell_formula_units_Z            2
_cell_length_a                   12.176(4)
_cell_length_b                   13.726(4)
_cell_length_c                   16.323(5)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.17
_cell_volume                     2502.9(14)
_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      103.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_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  0.1160
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_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            31092
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.758
_diffrn_reflns_theta_min         2.201
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1148
_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         0.669
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         10307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5228
_reflns_number_total             10307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03647b2.cif
_cod_data_source_block           Complex-1_103K
_cod_depositor_comments
'Adding full bibliography for 7132476--7132479.cif.'
_cod_original_formula_sum        'C42 H37 B2 Co Fe2 N24 O3.50'
_cod_database_code               7132476
_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
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: C29A(0.67) H29A(0.67) C30A(0.67) H30A(0.67) O1(0.5) H1B(0.5)
 H1C(0.5) O4(0.5) O2(0.5) O5A(0.5) C30B(0.33) H30B(0.33) C29B(0.33) H29B(0.33)
 O5B(0.3) O5C(0.2)
3.a Free rotating group:
 O3(H3A,H3B), O1(H1B,H1C)
3.b Ternary CH refined with riding coordinates:
 B2(H2A), B1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C37(H37), C15(H15), C7(H7), C18(H18), C39(H39), C34(H34), C28(H28),
 C36(H36), C23(H23), C1(H1), C38(H38), C17(H17), C35(H35), C40(H40), C24(H24),
 C3(H3), C6(H6), C42(H42), C26(H26), C5(H5), C27(H27), C9(H9), C2(H2), C20(H20),
  C41(H41), C8(H8), C21(H21), C13(H13), C14(H14), C29A(H29A), C30A(H30A),
 C30B(H30B), C29B(H29B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13203
_shelx_hkl_checksum              52469
_olex2_submission_special_instructions 'No special instructions were received'