Bi-stable spin-crossover characteristics of a highly distorted [Fe(1-BPP-COOC<sub>2</sub>H<sub>5</sub>)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>·CH<sub>3</sub>CN complex.
Senthil Kumar, Kuppusamy; Heinrich, Benoît; Vela, Sergi; Moreno-Pineda, Eufemio; Bailly, Corinne; Ruben, Mario; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3825–3830; doi:10.1039/c8dt04928a

data_7049031
_publ_section_title
;
 Bi-stable spin-crossover characteristics of a highly distorted
 [Fe(1-BPP-COOC<sub>2</sub>H<sub>5</sub>)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>&#x00B7;CH<sub>3</sub>CN
 complex.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3825
_journal_page_last               3830
_journal_paper_doi               10.1039/c8dt04928a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H29 Cl2 Fe N11 O12'
_chemical_formula_weight         862.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-04 deposited with the CCDC.    2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                67.744(7)
_cell_angle_beta                 83.316(8)
_cell_angle_gamma                87.620(8)
_cell_formula_units_Z            2
_cell_length_a                   9.5859(13)
_cell_length_b                   13.8752(17)
_cell_length_c                   15.248(2)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      66.46
_cell_measurement_theta_min      3.15
_cell_volume                     1864.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27020
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.035
_diffrn_reflns_theta_max         67.035
_diffrn_reflns_theta_min         3.150
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0763
_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^)+(0.1204P)^2^+2.8919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4239
_reflns_number_total             6492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04928a2.cif
_cod_data_source_block           ldskk171201
_cod_depositor_comments          'Adding full bibliography for 7049031.cif.'
_cod_database_code               7049031
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.322
_shelx_estimated_absorpt_t_max   0.573
_shelx_res_checksum              11552