Design of Molecular Scaffolds Based on Unusual Geometries for Magnetic Modulation of Spin-Diverse Complexes with Selective Redox Response
Maurício Lanznaster; Mary Jane Heeg; Gordon T. Yee; Bruce R. McGarvey; Claudio N. Verani; Inorganic Chemistry 46 (2007) 72–78; doi:10.1021/ic060944a

data_4306870
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
     Detroit, Michigan 48202
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_name        '    Prof. Claudio N. Verani'
_publ_section_title
;
Design of Molecular Scaffolds Based on Unusual Geometries for Magnetic
Modulation of Spin-Diverse Complexes with Selective Redox Response
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              72
_journal_page_last               78
_journal_paper_doi               10.1021/ic060944a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C58 H72.5 Fe N4.5 O3'
_chemical_formula_weight         936.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.382(3)
_cell_angle_beta                 92.588(4)
_cell_angle_gamma                94.931(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3191(15)
_cell_length_b                   14.8139(18)
_cell_length_c                   15.9524(18)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.1
_cell_volume                     2867.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_method       'SMART CCD'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15010
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0016(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                7911
_reflns_number_total             11997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060944asi20060530_080711_2.cif
_cod_data_source_block           feml
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_formula_sum        'C58 H72.50 Fe N4.50 O3'
_cod_database_code               4306870