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_7705414
_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(Cl O4)'
_chemical_formula_sum            'C24 H16 Cl2 Fe N12 O8'
_chemical_formula_weight         727.24
_chemical_name_systematic        SKR569.1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.40
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.194(15)
_cell_length_b                   8.726(8)
_cell_length_c                   19.187(6)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     2879(4)
_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
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48335
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.013
_diffrn_reflns_theta_min         3.156
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0780 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8630. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0947P)^2^+4.6588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4380
_reflns_number_total             7580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02214d2.cif
_cod_data_source_block           import_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7705413--7705414.cif.'
_cod_original_cell_volume        2878.8(8)
_cod_database_code               7705414
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9319(11)
 0.0681(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C20(H20), C14(H14), C13(H13), C5(H5), C8(H8), C15(H15),
 C17(H17), C22(H22), C12(H12), C10(H10), C11(H11), C2(H2), C24(H24), C23(H23)
;
_shelx_res_checksum              31393
_olex2_submission_original_sample_id exp305_SKR569.1
_olex2_submission_special_instructions 'No special instructions were received'