A DFT computational study of spin crossover in iron(III) and iron(II) tripodal imidazole complexes. A comparison of experiment with calculations.
Brewer, Greg; Olida, Myro Joy; Schmiedekamp, Ann M.; Viragh, Carol; Zavalij, Peter Y.; Dalton transactions (Cambridge, England : 2003)  (2006) 5617–5629; doi:10.1039/b607588f

data_7007596
_publ_section_title
;
 A DFT computational study of spin crossover in iron(III) and iron(II)
 tripodal imidazole complexes. A comparison of experiment with
 calculations.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5617
_journal_page_last               5629
_journal_paper_doi               10.1039/b607588f
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C18 H23.39 Fe N10), (I3)0.62, (I)0.77'
_chemical_formula_structural
'[FeN(CH2CH2NCHC3H2N2)H2.39] (I3)0.62 (I)0.77'
_chemical_formula_sum            'C18 H23.39 Fe I2.63 N10'
_chemical_formula_weight         768.82
_chemical_name_common            'Fe(LH3-x) complex (I,I3)1.38'
_chemical_name_systematic
;
Fe(LH3-x) complex (I,I3)1.38
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.9397(5)
_cell_length_b                   11.9397(5)
_cell_length_c                   35.951(2)
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.3
_cell_volume                     4438.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      606,606,606,50,606,606,606,50,1209
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0895452
_diffrn_orient_matrix_UB_12      -0.0741956
_diffrn_orient_matrix_UB_13      0.0038403
_diffrn_orient_matrix_UB_21      -0.0351421
_diffrn_orient_matrix_UB_22      0.0435646
_diffrn_orient_matrix_UB_23      -0.0160944
_diffrn_orient_matrix_UB_31      0.0098899
_diffrn_orient_matrix_UB_32      -0.0441730
_diffrn_orient_matrix_UB_33      -0.0223589
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            36811
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.13
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             2199
_exptl_crystal_id                'Walker/Burden 3,5 dm PNP'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+50.4P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.736
_reflns_number_gt                4283
_reflns_number_total             5180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607588f.txt
_cod_data_source_block           1296
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7007596
_diffrn_measurement_total_frames-ccd 4945
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    7.908
_diffrn_measurement_frame_time-ccd 13
_diffrn_measurement_total_time-ccd 27.68
_diffrn_measurement_frame_size-ccd 512