Tuning of spin crossover behaviour in iron(iii) complexes involving pentadentate Schiff bases and pseudohalides.
Nemec, Ivan; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk; Svoboda, Ingrid; Fuess, Hartmut; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10090–10099; doi:10.1039/c1dt10696a

data_7016780
_publ_section_title
;
 Tuning of spin crossover behaviour in iron(iii) complexes involving
 pentadentate Schiff bases and pseudohalides.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10090
_journal_page_last               10099
_journal_paper_doi               10.1039/c1dt10696a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C28 H25 Fe N4 O2 Se, C2 H3 N'
_chemical_formula_sum            'C30 H28 Fe N5 O2 Se'
_chemical_formula_weight         625.39
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 95.975(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2580(4)
_cell_length_b                   17.1503(8)
_cell_length_c                   14.6300(6)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.69
_cell_volume                     2809.4(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0323
_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
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0400+0.0000*P+(0.0340P)^2^+0.0000sin\q/\l]
where P = 0.10000Fo^2^ + 0.90000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                2622
_reflns_number_total             3461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10696a.txt
_cod_data_source_block           '[FenapetNCSe]CH3CN_298K'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7016780