Thermal and protonation-induced electron transfer coupled spin transition in a discrete [Fe<sub>2</sub>Co<sub>3</sub>] Prussian blue analogue.
Yadav, Jyoti; Nandi, Monojit; Kharel, Ranjan; Mukherjee, Moubani; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8910–8914; doi:10.1039/d4dt00593g

data_7715989
_publ_section_title
;
 Thermal and protonation-induced electron transfer coupled spin transition
 in a discrete [Fe<sub>2</sub>Co<sub>3</sub>] Prussian blue analogue.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8910
_journal_page_last               8914
_journal_paper_doi               10.1039/d4dt00593g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C45 H30 Co1.5 F9 Fe N15, 6(H2 O)'
_chemical_formula_sum            'C45 H42 Co1.5 F9 Fe N15 O6'
_chemical_formula_weight         1204.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9299(12)
_cell_length_b                   19.9584(12)
_cell_length_c                   23.2361(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.910
_cell_measurement_theta_min      2.226
_cell_volume                     13195.5(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99634
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_min         2.399
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.9348.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             4900
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         12726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+25.4760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10061
_reflns_number_total             12726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00593g2.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments          'Adding full bibliography for 7715989.cif.'
_cod_original_formula_sum        'C45 H42 Co1.50 F9 Fe N15 O6'
_cod_database_code               7715989
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6a,H6b), O1(H1a,H1b), O4(H4a,H4b), O5(H5c,H5d), O2(H2c,H2d), O3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C12(H12), C1(H1), C16(H16), C8(H8), C11(H11), C41(H41), C36(H36),
 C40(H40), C9(H9), C33(H33), C14(H14), C2(H2), C25(H25), C4(H4), C17(H17),
 C23(H23), C3(H3), C19(H19), C35(H35), C43(H43), C34(H34), C44(H44), C24(H24)
2.c X=CH2 refined with riding coordinates:
 N2(H2a,H2b), N5(H5a,H5b), N14(H14a,H14b)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6252
_shelx_fab_checksum              56979
_olex2_submission_special_instructions 'No special instructions were received'