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_4307297
_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 Br1 Fe1 N2 O1 Si2'
_chemical_formula_sum            'C22 H34 Br Fe N2 O Si2'
_chemical_formula_weight         534.45
_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                 117.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.990(7)
_cell_length_b                   12.009(2)
_cell_length_c                   15.105(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      13.5
_cell_volume                     2583.0(16)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector       PMT
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3822
_diffrn_reflns_theta_full        23.042
_diffrn_reflns_theta_max         23.042
_diffrn_reflns_theta_min         2.218
_diffrn_source_current           16.0000
_diffrn_source_voltage           46.0000
_diffrn_standards_decay_%        11.670
_diffrn_standards_interval_count 56
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.610518
_exptl_absorpt_correction_T_min  0.371517
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       'Plate '
_exptl_crystal_F_000             1107.79
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000281
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + (0.02*P)^2^] 
where P=max(Fo^2^,0) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0517
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0431
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              -16
_reflns_number_gt                1453
_reflns_number_total             3614
_reflns_threshold_expression     I>2.50u(I)
_oxford_diffrn_Wilson_B_factor   3.42
_oxford_diffrn_Wilson_scale      2.11
_oxford_refine_ls_scale          0.7085(16)
_cod_data_source_file            ic061832msi20061117_085258_4.cif
_cod_data_source_block           '[(NON)FeBr]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 'Psi-Scan' changed to
'psi-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 Br1 Fe1 N2 O1 Si2'
_cod_database_code               4307297