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_7709724
_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 H74 B4 Fe4 N26 O2 P2'
_chemical_formula_sum            'C68 H74 B4 Fe4 N26 O2 P2'
_chemical_formula_weight         1616.11
_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
_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                   29.677(18)
_cell_length_b                   47.38(3)
_cell_length_c                   13.027(9)
_cell_measurement_reflns_used    4647
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.62
_cell_volume                     18317(2)
_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      300.01
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1080
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21767
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        20.936
_diffrn_reflns_theta_max         20.936
_diffrn_reflns_theta_min         2.200
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.2910
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.3908.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       Blcok
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                3935
_reflns_number_total             4785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00058j2.cif
_cod_data_source_block           300K
_cod_original_cell_volume        18318(19)
_cod_database_code               7709724
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H26(0.135) H31(0.149) H29(0.132) H5(0.116) H9A(0.117) H9B(0.117)
 H9C(0.117) H19(0.124) H21A(0.118) H21B(0.118) H21C(0.118) H28(0.154) H30(0.09)
 H32(0.114) H11(0.204) H20(0.143) H8A(0.123) H8B(0.123) H8C(0.123) H22A(0.197)
 H22B(0.197) H22C(0.197) H13(0.104) H6(0.148) H14(0.116) H27A(0.157)
 H27B(0.157) H27C(0.157) H10(0.159) H16A(0.225) H16B(0.225) H16C(0.225)
 H1(0.096) H33(0.163)
 Fixed X: H26(0.718979) H31(0.693246) H29(0.636124) H5(0.604735) H9A(0.641362)
 H9B(0.682519) H9C(0.633761) H19(0.707854) H21A(0.543621) H21B(0.517)
 H21C(0.493263) H28(0.662089) H30(0.544045) H32(0.463301) H11(0.591856)
 H20(0.770697) H8A(0.435349) H8B(0.438016) H8C(0.474382) H22A(0.549991)
 H22B(0.561903) H22C(0.599258) H13(0.538998) H6(0.536605) H14(0.668255)
 H27A(0.560508) H27B(0.51546) H27C(0.517192) H10(0.78913) H16A(0.678168)
 H16B(0.705921) H16C(0.656803) H1(0.584605) H33(0.739376)
 Fixed Y: H26(0.600782) H31(0.638266) H29(0.63126) H5(0.58677) H9A(0.438493)
 H9B(0.448757) H9C(0.459097) H19(0.398255) H21A(0.475325) H21B(0.469161)
 H21C(0.465436) H28(0.538538) H30(0.511539) H32(0.340373) H11(0.524019)
 H20(0.509454) H8A(0.410368) H8B(0.387197) H8C(0.41116) H22A(0.348917)
 H22B(0.366366) H22C(0.359926) H13(0.421695) H6(0.50926) H14(0.483719)
 H27A(0.313943) H27B(0.302105) H27C(0.312313) H10(0.474116) H16A(0.354639)
 H16B(0.348519) H16C(0.336742) H1(0.355018) H33(0.463664)
 Fixed Z: H26(0.352563) H31(0.451011) H29(0.569894) H5(0.59033) H9A(0.296321)
 H9B(0.361872) H9C(0.388872) H19(0.43923) H21A(0.697728) H21B(0.799223)
 H21C(0.692574) H28(0.137668) H30(0.342178) H32(0.371067) H11(0.063747)
 H20(0.370254) H8A(0.370922) H8B(0.285234) H8C(0.289889) H22A(0.799616)
 H22B(0.898195) H22C(0.816395) H13(0.876387) H6(0.169788) H14(0.61554)
 H27A(0.509016) H27B(0.463236) H27C(0.577637) H10(0.48825) H16A(0.637874)
 H16B(0.537929) H16C(0.549132) H1(0.614023) H33(0.611518)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              34131
_shelx_hkl_checksum              99105
_shelx_fab_checksum              90502
_olex2_submission_special_instructions 'No special instructions were received'