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_7007595
_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 H24 Fe N10), (C2 H6 O), 2(Cl O4), 0.817(H2 O)'
_chemical_formula_sum            'C20 H31.64 Cl2 Fe N10 O9.82'
_chemical_formula_weight         696.11
_chemical_name_common            'Fe-complex perchlorite'
_chemical_name_systematic
;
Fe-complex perchlorite
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.7830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5488(6)
_cell_length_b                   12.3949(6)
_cell_length_c                   18.2340(8)
_cell_measurement_reflns_used    7362
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.2
_cell_volume                     3008.1(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      606,606,606,1206,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f omega scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0099053
_diffrn_orient_matrix_UB_12      -0.0718963
_diffrn_orient_matrix_UB_13      -0.0224361
_diffrn_orient_matrix_UB_21      -0.0555766
_diffrn_orient_matrix_UB_22      -0.0306574
_diffrn_orient_matrix_UB_23      0.0227310
_diffrn_orient_matrix_UB_31      -0.0495807
_diffrn_orient_matrix_UB_32      0.0200006
_diffrn_orient_matrix_UB_33      -0.0457902
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38532
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.14
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.30
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1441
_exptl_crystal_id                'Brewer CTBF53E'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.027(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         13657
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.008
_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^+1.53P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.893
_reflns_number_gt                12767
_reflns_number_total             13657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607588f.txt
_cod_data_source_block           1295
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_database_code               7007595
_diffrn_measurement_total_frames-ccd 3074
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 13
_diffrn_measurement_total_time-ccd 17.21
_diffrn_measurement_frame_size-ccd 512