Chelating or Bridging? Halide-Controlled Binding Mode of Diamido Donor Ligands in Iron(III) Complexes
Anjan Kumar Das; Zohreh Moatazedi; Garry Mund; Andrew J. Bennet; Raymond J. Batchelor; Daniel B. Leznoff; Inorganic Chemistry 46 (2007) 366–368; doi:10.1021/ic061832m

data_4307294
_publ_contact_author_address
; 
 Department of Chemistry
 Simon Fraser University
 Burnaby, British Columbia
 Canada   V5A 1S6 
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_name        'Leznoff, Daniel B.'
_publ_contact_author_phone       604-291-4887
_publ_section_title
;
Chelating or Bridging? Halide-Controlled Binding Mode of Diamido Donor
Ligands in Iron(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              366
_journal_page_last               368
_journal_paper_doi               10.1021/ic061832m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C22 H34 Br0.64 Cl0.36 Fe1 N2 O1 Si2'
_chemical_formula_sum            'C22 H34 Br0.64 Cl0.36 Fe N2 O Si2'
_chemical_formula_weight         518.43
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 116.730(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9792(13)
_cell_length_b                   12.0218(11)
_cell_length_c                   15.0858(13)
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.9072
_cell_measurement_theta_min      3.0964
_cell_volume                     2588.3(4)
_computing_cell_refinement       'NRC DIFRAC'
_computing_data_collection       'NRC DIFRAC'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'Ortep-3 & PovRay'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
scan:
 Number of images: 12
            Slice: 0.0000 - 180.0000
      Image width: 15.0000
         Exp time: 1601.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: -0.0306
scan:
 Number of images: 12
            Slice: 0.0000 - 180.0000
      Image width: 15.0000
         Exp time: 1601.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: -0.0306
scan:
 Number of images: 12
            Slice: 0.0000 - 180.0000
      Image width: 15.0000
         Exp time: 1601.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 90.0000
              XTD: 127.4000
           2theta: -0.0306

;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Raxis'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0283
_diffrn_orient_matrix_UB_12      -0.0211
_diffrn_orient_matrix_UB_13      0.0653
_diffrn_orient_matrix_UB_21      0.0698
_diffrn_orient_matrix_UB_22      -0.0422
_diffrn_orient_matrix_UB_23      0.0166
_diffrn_orient_matrix_UB_31      0.0123
_diffrn_orient_matrix_UB_32      0.0420
_diffrn_orient_matrix_UB_33      0.0548
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18324
_diffrn_reflns_theta_full        49.865
_diffrn_reflns_theta_max         72.269
_diffrn_reflns_theta_min         3.096
_diffrn_source_current           42.0000
_diffrn_source_voltage           46.0000
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1701
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1082.050
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000096
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 W = 1 / [Sigma^2^(F*)+(0.01*p)^2^] 
where P=max(Fo^2^,0)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0940
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0671
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2028
_reflns_number_total             8010
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   4.41
_oxford_diffrn_Wilson_scale      0.19
_oxford_refine_ls_scale          3.476(11)
_cod_data_source_file            ic061832msi20061117_085258_1.cif
_cod_data_source_block           '[(NON)Fe(Br/Cl)]2'
_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.

'_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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C22 H34 Br0.64 Cl0.36 Fe1 N2 O1 Si2'
_cod_database_code               4307294