Manipulating the spin crossover behaviour in a series of cyanide-bridged {FeIII2FeII2} molecular squares through NCE- co-ligands
You, Maolin; Nguyen, Giang Truong; Shao, Dong; Wang, Te; Chang, Xiaoyong; Ungur, Liviu; Zhang, Yuan-Zhu; Dalton Transactions  (2022) –; doi:10.1039/D2DT00058J

data_7709727
_publ_section_title
;
 Manipulating the spin crossover behaviour in a series of cyanide-bridged
 {FeIII2FeII2} molecular squares through NCE- co-ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00058J
_journal_year                    2022
_chemical_formula_moiety
'C68 H68 B2 Fe4 N26 O2 P2 Se2, 2(C2 H3 N), 2(C H Cl2), 0.5(H4 O2)'
_chemical_formula_sum            'C74 H78 B2 Cl4 Fe4 N28 O3 P2 Se2'
_chemical_formula_weight         2014.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-02 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.952(13)
_cell_length_b                   47.23(2)
_cell_length_c                   13.137(7)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.65
_cell_volume                     17964(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1491
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39420
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.223
_diffrn_reflns_theta_max         25.223
_diffrn_reflns_theta_min         2.654
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       Block
_exptl_crystal_F_000             8176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0855
_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^)+(0.1201P)^2^+322.7183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2480
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5361
_reflns_number_total             7900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00058j2.cif
_cod_data_source_block           100K
_cod_original_cell_volume        17965(15)
_cod_database_code               7709727
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: H10A(0.5) H10B(0.5) O2(0.5) H2A(0.5) H2B(0.5)
 Fixed U13: O2(0)
 Fixed U23: O2(0)
 Fixed Uiso: H22A(0.058) H22B(0.058) H22C(0.058) H13(0.07) H15A(0.07)
 H15B(0.07) H15C(0.07) H17(0.062) H21(0.059) H24(0.072) H28A(0.077) H28B(0.077)
 H28C(0.077) H32(0.072) H34(0.075) H36(0.074) H20(0.063) H12(0.081) H6(0.072)
 H14A(0.101) H14B(0.101) H14C(0.101) H27(0.081) H8(0.065) H29A(0.106)
 H29B(0.106) H29C(0.106) H16(0.084) H31A(0.126) H31B(0.126) H31C(0.126)
 H5(0.09) H33(0.136) H1(0.065) H18A(0.182) H18B(0.182) H18C(0.182) H10A(0.268)
 H10B(0.268) H2A(0.273) H2B(0.273)
 Fixed X: H22A(0.509038) H22B(0.491402) H22C(0.543091) H13(0.664077)
 H15A(0.648367) H15B(0.683213) H15C(0.629053) H17(0.544103) H21(0.606128)
 H24(0.709115) H28A(0.42049) H28B(0.445635) H28C(0.465216) H32(0.723571)
 H34(0.634991) H36(0.792461) H20(0.459956) H12(0.77423) H6(0.695393)
 H14A(0.556195) H14B(0.529078) H14C(0.502752) H27(0.735204) H8(0.537465)
 H29A(0.539133) H29B(0.567302) H29C(0.593082) H16(0.528971) H31A(0.678113)
 H31B(0.703348) H31C(0.651125) H5(0.660253) H33(0.58553) H1(0.580532)
 H18A(0.63839) H18B(0.640608) H18C(0.685174) H10A(0.586733) H10B(0.597497)
 O2(0.5) H2A(0.5055) H2B(0.52516)
 Fixed Y: H22A(0.528326) H22B(0.532076) H22C(0.5217) H13(0.519405)
 H15A(0.564897) H15B(0.550002) H15C(0.543456) H17(0.491273) H21(0.417477)
 H24(0.60355) H28A(0.597011) H28B(0.609393) H28C(0.581501) H32(0.399246)
 H34(0.371645) H36(0.528844) H20(0.660418) H12(0.493386) H6(0.362001)
 H14A(0.684814) H14B(0.697861) H14C(0.692966) H27(0.541724) H8(0.575963)
 H29A(0.648508) H29B(0.630232) H29C(0.642695) H16(0.486308) H31A(0.648194)
 H31B(0.655099) H31C(0.665004) H5(0.455193) H33(0.466206) H1(0.645308)
 H18A(0.556524) H18B(0.5732) H18C(0.556726) H10A(0.542911) H10B(0.536064)
 O2(0.5) H2A(0.51102) H2B(0.50068)
 Fixed Z: H22A(0.130245) H22B(0.244908) H22C(0.223196) H13(0.318302)
 H15A(0.630397) H15B(0.552456) H15C(0.546224) H17(0.577263) H21(0.325815)
 H24(0.487057) H28A(0.556331) H28B(0.655262) H28C(0.601216) H32(0.560784)
 H34(0.340282) H36(0.43709) H20(0.552033) H12(0.560857) H6(0.451583)
 H14A(0.375171) H14B(0.470397) H14C(0.364737) H27(0.321398) H8(0.04279)
 H29A(0.100478) H29B(0.018818) H29C(0.116819) H16(0.749692) H31A(0.283995)
 H31B(0.389497) H31C(0.371456) H5(0.786864) H33(0.863863) H1(0.299046)
 H18A(0.128004) H18B(0.233934) H18C(0.192881) H10A(0.814476) H10B(0.932391)
 H2A(-0.114846) H2B(-0.027026)
;
_shelx_res_checksum              60750
_shelx_hkl_checksum              28077
_olex2_submission_special_instructions 'No special instructions were received'