Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)<sub>2</sub>] (ptp = 2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes.
Senthil Kumar, Kuppusamy; Vela, Sergi; Heinrich, Benoît; Suryadevara, Nithin; Karmazin, Lydia; Bailly, Corinne; Ruben, Mario; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1022–1031; doi:10.1039/c9dt04411f

data_7703089
_publ_section_title
;
 Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)<sub>2</sub>] (ptp =
 2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1022
_journal_page_last               1031
_journal_paper_doi               10.1039/c9dt04411f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C60 H44 Fe N14 O4, C H4 O'
_chemical_formula_sum            'C61 H48 Fe N14 O5'
_chemical_formula_weight         1112.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
;
2019-09-12 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.999(5)
_cell_angle_beta                 98.116(6)
_cell_angle_gamma                95.146(5)
_cell_formula_units_Z            2
_cell_length_a                   10.671(3)
_cell_length_b                   14.937(4)
_cell_length_c                   19.407(6)
_cell_measurement_reflns_used    3706
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.49
_cell_volume                     2946.6(15)
_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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_av_unetI/netI     0.1794
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46721
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.083
_diffrn_reflns_theta_min         1.417
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_platon_squeeze_details
'The residual electron density was assigned to three molecules of the methanol solvent [106/2 = 53 e per asymmetric unit; three molecules of C1H4O1 would give 54 e].'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         14184
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1141P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6055
_reflns_number_total             14184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04411f2.cif
_cod_data_source_block           ldskk150218
_cod_depositor_comments
'Adding full bibliography for 7703089--7703091.cif.'
_cod_database_code               7703089
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.984
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              79145
_shelx_fab_checksum              29158