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_4342122
_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         'C38 H26 Fe N10, 2[B F4], C H Cl3'
_chemical_formula_sum            'C39 H27 B2 Cl3 F8 Fe N10'
_chemical_formula_weight         971.53
_chemical_name_systematic
; 
Bis[2,6-di(indazol-2-yl)pyridine]iron(II) ditetrafluoroborate
chloroform (1/0.8) solvate 
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_angle_beta                 110.66(3)
_cell_angle_gamma                90.00
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_cell_length_c                   18.792(4)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      3.02
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_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25606
_diffrn_reflns_theta_full        26.23
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_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_colour            brown
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11423
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0898
_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^)+(0.1546P)^2^+45.5079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                7840
_reflns_number_total             11423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502726q_si_003.cif
_cod_data_source_block           as156new
_cod_depositor_comments
'Adding full bibliography for 4342113--4342126.cif.'
_cod_original_cell_volume        11961(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342122