Solution and Solid-State Characteristics of Imine Adducts with Tris(pentafluorophenyl)borane
Blackwell, James M.; Piers, Warren E.; Parvez, Masood; McDonald, Robert; Organometallics 21 (2002) 1400–; doi:10.1021/om011086n

data_4076770
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Solution and Solid-State Characteristics of Imine Adducts with
 Tris(pentafluorophenyl)borane
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1400
_journal_paper_doi               10.1021/om011086n
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C31 H11 B F15 N '
_chemical_formula_sum            'C31 H11 B F15 N'
_chemical_formula_weight         693.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             19100-11-18
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
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?
;
_cell_angle_alpha                101.71(2)
_cell_angle_beta                 104.60(2)
_cell_angle_gamma                86.36(2)
_cell_formula_units_Z            2
_cell_length_a                   9.983(2)
_cell_length_b                   17.673(4)
_cell_length_c                   8.184(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      9.2
_cell_volume                     1368.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.08793
_diffrn_orient_matrix_UB_12      -0.02972
_diffrn_orient_matrix_UB_13      -0.03402
_diffrn_orient_matrix_UB_21      0.05411
_diffrn_orient_matrix_UB_22      -0.04954
_diffrn_orient_matrix_UB_23      -0.01224
_diffrn_orient_matrix_UB_31      0.00755
_diffrn_orient_matrix_UB_32      -0.00144
_diffrn_orient_matrix_UB_33      0.12352
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04267
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5148
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        4.60
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.962
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;
\y scans (North,Phillips & Matthews, 1968)
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_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.0000029(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.793
_refine_ls_goodness_of_fit_obs   2.793
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.0092
_refine_ls_shift/esd_mean        0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0409
_refine_ls_wR_factor_obs         0.0409
_reflns_number_observed          3157
_reflns_number_total             4843
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om011086n.cif
_cod_data_source_block           James-12_(Compound_4-t)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C31 H11 B F15 N '
_cod_database_code               4076770