Bistable spin-crossover in a new series of [Fe(BPP-R)<sub>2</sub>]<sup>2+</sup> (BPP = 2,6-bis(pyrazol-1-yl)pyridine; R = CN) complexes.
Senthil Kumar, Kuppusamy; Del Giudice, Nicolas; Heinrich, Benoît; Douce, Laurent; Ruben, Mario; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14258–14267; doi:10.1039/d0dt02214d

data_7705413
_publ_section_title
;
 Bistable spin-crossover in a new series of
 [Fe(BPP-R)<sub>2</sub>]<sup>2+</sup> (BPP =
 2,6-bis(pyrazol-1-yl)pyridine; R = CN) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14258
_journal_page_last               14267
_journal_paper_doi               10.1039/d0dt02214d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 Fe N12, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C26 H19 B2 F8 Fe N13'
_chemical_formula_weight         743.01
_chemical_name_systematic        SKR568-1rod
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3910(13)
_cell_length_b                   10.3946(4)
_cell_length_c                   36.317(7)
_cell_measurement_reflns_used    406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.1
_cell_volume                     3167.6(8)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.509
_diffrn_reflns_theta_min         3.120
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1389 before and 0.0798 after correction. The Ratio of minimum to maximum transmission is 0.7350. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Slow diffusion of vapour of Et2O in MeCN'
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(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     453
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4264
_reflns_number_total             6543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02214d2.cif
_cod_data_source_block           import
_cod_depositor_comments
'Adding full bibliography for 7705413--7705414.cif.'
_cod_database_code               7705413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.82(4)
 0.18(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C5(H5), C10(H10), C2(H2), C8(H8), C20(H20), C12(H12), C1(H1),
 C17(H17), C3(H3), C22(H22), C13(H13), C11(H11), C14(H14), C15(H15), C23(H23)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_shelx_res_checksum              33171
_olex2_submission_original_sample_id SKR568-1-rod
_olex2_submission_special_instructions 'No special instructions were received'