High-temperature electron transfer coupled spin transition (ETCST) with hysteresis in a discrete [Fe<sub>2</sub>Co<sub>2</sub>] Prussian blue analogue.
Yadav, Jyoti; Mondal, Dibya Jyoti; Konar, Sanjit; Chemical communications (Cambridge, England) 57 (2021) 5925–5928; doi:10.1039/d1cc01160j

data_7128312
_publ_section_title
;
 High-temperature electron transfer coupled spin transition (ETCST) with
 hysteresis in a discrete [Fe<sub>2</sub>Co<sub>2</sub>] Prussian blue
 analogue.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5925
_journal_page_last               5928
_journal_paper_doi               10.1039/d1cc01160j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C40 H39.96 B Co Fe N13, Cl O4, 2(H2 O), C H4 O, C H O'
_chemical_formula_sum            'C42 H48.97 B Cl Co Fe N13 O8'
_chemical_formula_weight         1024.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.752(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6224(9)
_cell_length_b                   16.1549(10)
_cell_length_c                   22.4930(16)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.26
_cell_volume                     4764.1(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1453
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68687
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.169
_diffrn_reflns_theta_max         24.169
_diffrn_reflns_theta_min         2.023
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8714.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0250P)^2^+7.7149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5198
_reflns_number_total             7590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01160j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128312.cif.'
_cod_database_code               7128312
_shelx_shelxl_version_number     2016/6
_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(H6)=Sof(H5)=1-FVAR(1)
 Fixed Sof: O0AA(0.5) O1AA(0.5) O2AA(0.5) O3AA(0.5)
3.a Free rotating group:
 O1(H1A,H1B), O2AA(H2AA,H2AB)
3.b Ternary CH refined with riding coordinates:
 B01R(H01R)
3.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C28(H28A,H28B), C19(H19A,H19B), C26(H26A,H26B), C27(H27A,
 H27B), C18(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C39(H39), C37(H37), C38(H38), C7(H7), C16(H16), C1(H1),
 C4(H4), C21(H21), C34(H34), C14(H14), C15(H15), C3(H3), C25(H25), C9(H9),
 C6(H6), C30(H30), C8(H8), C5(H5), C2(H2), C32(H32), C33(H33), C31(H31),
 C22(H22), C24(H24), C23(H23), C0AA(H0AA)
3.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_shelx_res_checksum              84641
_shelx_hkl_checksum              26179
_olex2_submission_special_instructions 'No special instructions were received'