(Dimethylamino)borylene and Related Complexes of Electron-Rich Metal Fragments: Generation of Nucleophile-Resistant Cations by Spontaneous Halide Ejection
Addy, David A.; Phillips, Nicholas; Pierce, Glesni A.; Vidovic, Dragoslav; Krämer, Tobias; Mallick, Dibyendu; Jemmis, Eluvathingal D.; Reid, Gill; Aldridge, Simon; Organometallics 31 (2012) 1092–; doi:10.1021/om201144e

data_4068147
_publ_section_title
;
 (Dimethylamino)borylene and Related Complexes of Electron-Rich Metal
 Fragments: Generation of Nucleophile-Resistant Cations by Spontaneous
 Halide Ejection
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1092
_journal_paper_doi               10.1021/om201144e
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C15 H15 B1 Cl1 Fe1 N1 O3'
_chemical_formula_sum            'C15 H15 B Cl Fe N O3'
_chemical_formula_weight         359.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 97.1003(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7513(2)
_cell_length_b                   18.2904(3)
_cell_length_c                   13.3508(2)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3089.88(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29043
_diffrn_reflns_theta_full        26.253
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_min         5.196
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9574
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0029151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] 
 ,where P=p(6)*max(Fo^2^,0) + (1-p(6))Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1646
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1646
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4373
_reflns_number_total             13138
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.24
_oxford_diffrn_Wilson_scale      28.77
_oxford_refine_ls_r_factor_ref   0.1011
_oxford_refine_ls_scale          0.12843(7)
_oxford_reflns_number_all        7047
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            om201144e_si_009.cif
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C15 H15 B1 Cl1 Fe1 N1 O3'
_cod_database_code               4068147