Structural Characterization of an Enantiopure Hydroxo-Bridged Binuclear Iron(III) Complex with Empty One-Dimensional Helical Channels
Md. Akhtarul Alam; Munirathinum Nethaji; Manabendra Ray; Inorganic Chemistry 44 (2005) 1302–1308; doi:10.1021/ic049145n

data_4308780
_publ_contact_author_address
;
 Department of Chemistry
 IIT Guwahati -781039
 Guwahati, assam, India
;
_publ_contact_author_email       manabray@iitg.ernet.in
_publ_contact_author_fax         '+91 361 2690762'
_publ_contact_author_name
;
 'Manabendra Ray'
;
_publ_contact_author_phone       '+91 361 2582310'
_publ_section_title
;
Structural Characterization of an Enantiopure Hydroxo-Bridged Binuclear
Iron(III) Complex with Empty One-Dimensional Helical Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1302
_journal_page_last               1308
_journal_paper_doi               10.1021/ic049145n
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H29 Fe2 N6 O13'
_chemical_formula_sum            'C28 H29 Fe2 N6 O13'
_chemical_formula_weight         769.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Feb 27 15:34:59 2004'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.164(3)
_cell_length_b                   13.164(3)
_cell_length_c                   36.305(11)
_cell_measurement_reflns_used    541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      1.79
_cell_volume                     5448(2)
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELX-97 (Sheldrick,1997)'
_computing_structure_solution    'SHELXS -97'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 26.04
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42827
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        0.999
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                6061
_reflns_number_total             7107
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic049145nsi20040630_062110.cif
_cod_data_source_block           guwort
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_cell_volume        5449(2)
_cod_database_code               4308780