Effect of Intermolecular Anionic Interactions on Spin Crossover of Two Triple-Stranded Dinuclear Fe(II) Complexes Showing Above Room Temperature Spin Transition
Athira, S.; Mondal, Dibya Jyoti; Shome, Shraoshee; Dey, Bijoy; Konar, Sanjit; Dalton Transactions  (2022) –; doi:10.1039/D2DT02115C

data_7711495
_publ_section_title
;
 Effect of Intermolecular Anionic Interactions on Spin Crossover of Two
 Triple-Stranded Dinuclear Fe(II) Complexes Showing Above Room Temperature
 Spin Transition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02115C
_journal_year                    2022
_chemical_formula_moiety
'C72 H60 Fe2 N18 O3, 4(C F3 O3 S), 5.5(O), 0.5[H2O], 1[CH4O]'
_chemical_formula_sum            'C77 H65 F12 Fe2 N18 O22 S4'
_chemical_formula_weight         2062.41
_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   geom
_audit_creation_date             2022-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.649(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.680(3)
_cell_length_b                   14.0309(12)
_cell_length_c                   39.333(4)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.33
_cell_volume                     17505(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            135555
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.801
_diffrn_reflns_theta_max         24.801
_diffrn_reflns_theta_min         2.199
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1453 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8799.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         15061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1856P)^2^+303.4524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9093
_reflns_number_total             15061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02115c2.cif
_cod_data_source_block           monoc_a
_cod_database_code               7711495
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Free rotating group:
 O18(O16,O19)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C59(H59), C39(H39), C60(H60), C57(H57), C65(H65), C62(H62),
 C66(H66), C63(H63), C36(H36), C32(H32), C38(H38), C41(H41), C52(H52), C42(H42),
  C11(H11), C33(H33), C25(H25), C35(H35), C15(H15), C12(H12), C28(H28),
 C69(H69), C14(H14), C51(H51), C70(H70), C26(H26), C1(H1), C49(H49), C71(H71),
 C50(H50), C72(H72), C47(H47), C48(H48), C27(H27), C46(H46), C45(H45), C8(H8),
 C2(H2), C17(H17), C4(H4), C24(H24), C3(H3), C21(H21), C18(H18), C9(H9),
 C22(H22), C23(H23)
2.c X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N8(H8A,H8B), N18(H18A,H18B), N17(H17A,H17B), N7(H7A,H7B),
 N16(H16A,H16B)
;
_shelx_res_checksum              48160
_shelx_hkl_checksum              17977
_shelx_fab_checksum              36667
_olex2_submission_special_instructions 'No special instructions were received'