Iron(II) Complexes of Tridentate Indazolylpyridine Ligands: Enhanced Spin-Crossover Hysteresis and Ligand-Based Fluorescence.
Santoro, Amedeo; Kershaw Cook, Laurence J.; Kulmaczewski, Rafal; Barrett, Simon A.; Cespedes, Oscar; Halcrow, Malcolm A.; Inorganic chemistry 54 (2015) 682–693; doi:10.1021/ic502726q

data_4342119
_publ_section_title
;
 Iron(II) Complexes of Tridentate Indazolylpyridine Ligands: Enhanced
 Spin-Crossover Hysteresis and Ligand-Based Fluorescence.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              682
_journal_page_last               693
_journal_paper_doi               10.1021/ic502726q
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 F N3'
_chemical_formula_sum            'C12 H8 F N3'
_chemical_formula_weight         213.21
_chemical_name_systematic
; 
2-Fluoro-6-(indazol-2-yl)pyridine - form 3
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6983(2)
_cell_length_b                   11.4598(5)
_cell_length_c                   14.7460(6)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.68
_cell_measurement_theta_min      4.87
_cell_volume                     962.93(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2716
_diffrn_reflns_theta_full        73.84
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         4.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                1038
_reflns_number_total             1111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502726q_si_002.cif
_cod_data_source_block           lkc286_5
_cod_depositor_comments
'Adding full bibliography for 4342113--4342126.cif.'
_cod_original_sg_symbol_H-M      'P 2(1) 2(1) 2(1)'
_cod_database_code               4342119