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_7703090
_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         'C24 H20 Fe N14 O4'
_chemical_formula_sum            'C24 H20 Fe N14 O4'
_chemical_formula_weight         624.39
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-25 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.432(2)
_cell_angle_gamma                90
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_cell_length_c                   14.5185(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2660.45(14)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 2003 (Spek, 2003)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.149
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.998
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0726P)^2^+4.6152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1666
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_reflns_number_gt                2586
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04411f2.cif
_cod_data_source_block           ldskk171005_02
_cod_depositor_comments
'Adding full bibliography for 7703089--7703091.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703090
_shelxl_version_number           2013-4
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