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_7709726
_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'
_chemical_formula_sum            'C68 H68 B2 Fe4 N26 O2 P2 Se2'
_chemical_formula_weight         1746.36
_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   geom
_atom_sites_solution_primary     iterative
_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                   29.79(3)
_cell_length_b                   47.45(6)
_cell_length_c                   13.324(17)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.59
_cell_volume                     18834(4)
_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      300.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1030
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16388
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.876
_diffrn_reflns_theta_max         24.876
_diffrn_reflns_theta_min         2.195
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       Block
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7902
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                4172
_reflns_number_total             7902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00058j2.cif
_cod_data_source_block           300K_CCDC1
_cod_original_cell_volume        18832(40)
_cod_database_code               7709726
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H11A(0.122) H11B(0.122) H11C(0.122) H17(0.119) H21A(0.117)
 H21B(0.117) H21C(0.117) H23(0.111) H25(0.121) H29(0.12) H34(0.143) H10(0.127)
 H20(0.119) H6(0.132) H12(0.162) H24(0.119) H1(0.1) H26(0.098) H14A(0.138)
 H14B(0.138) H14C(0.138) H28(0.143) H8A(0.232) H8B(0.232) H8C(0.232) H30(0.122)
 H16A(0.176) H16B(0.176) H16C(0.176) H31(0.107) H15(0.2) H33A(0.207)
 H33B(0.207) H33C(0.207)
 Fixed X: H11A(0.507094) H11B(0.499445) H11C(0.546389) H17(0.46179)
 H21A(0.668038) H21B(0.622349) H21C(0.66735) H23(0.721355) H25(0.707183)
 H29(0.673039) H34(0.793239) H10(0.769) H20(0.742178) H6(0.697832)
 H12(0.656534) H24(0.544472) H1(0.584271) H26(0.609305) H14A(0.442311)
 H14B(0.432865) H14C(0.473999) H28(0.530022) H8A(0.549792) H8B(0.598981)
 H8C(0.56209) H30(0.640741) H16A(0.553083) H16B(0.502251) H16C(0.532996)
 H31(0.537673) H15(0.587138) H33A(0.684765) H33B(0.697436) H33C(0.649579)
 Fixed Y: H11A(0.466187) H11B(0.466068) H11C(0.474484) H17(0.338592)
 H21A(0.456737) H21B(0.448787) H21C(0.435935) H23(0.601157) H25(0.396252)
 H29(0.486772) H34(0.477054) H10(0.509148) H20(0.463014) H6(0.638076)
 H12(0.543643) H24(0.509835) H1(0.353301) H26(0.589038) H14A(0.412966)
 H14B(0.386998) H14C(0.406692) H28(0.51676) H8A(0.360196) H8B(0.361979)
 H8C(0.345754) H30(0.63367) H16A(0.306984) H16B(0.301179) H16C(0.314367)
 H31(0.419149) H15(0.530033) H33A(0.35381) H33B(0.341899) H33C(0.33629)
 Fixed Z: H11A(0.786335) H11B(0.669931) H11C(0.713864) H17(0.368389)
 H21A(0.391835) H21B(0.340767) H21C(0.300435) H23(0.338472) H25(0.43053)
 H29(0.6069) H34(0.47257) H10(0.353268) H20(0.591734) H6(0.43869) H12(0.125472)
 H24(0.33508) H1(0.60498) H26(0.578148) H14A(0.365044) H14B(0.29543)
 H14C(0.273805) H28(0.168343) H8A(0.874211) H8B(0.832872) H8C(0.772024)
 H30(0.551011) H16A(0.466435) H16B(0.488814) H16C(0.571956) H31(0.866627)
 H15(0.059602) H33A(0.62033) H33B(0.514306) H33C(0.55899)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              81906
_shelx_hkl_checksum              13613
_shelx_fab_checksum              92215
_olex2_submission_special_instructions 'No special instructions were received'