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_4076766
_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_sum            'C41.5 H21 B F15 N'
_chemical_formula_weight         829.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             19100-05-02
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
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_cell_angle_alpha                113.10(4)
_cell_angle_beta                 101.03(5)
_cell_angle_gamma                96.88(5)
_cell_formula_units_Z            2
_cell_length_a                   12.706(5)
_cell_length_b                   13.574(7)
_cell_length_c                   11.860(8)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      9.2
_cell_volume                     1803.2(19)
_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
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SIR92 (Altomare, et. al. 1993)
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_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02577
_diffrn_orient_matrix_UB_12      0.07871
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_diffrn_orient_matrix_UB_33      -0.05030
_diffrn_radiation_detector       'scintillation counter'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04690
_diffrn_reflns_av_sigmaI/netI    0.190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.61
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;
\y scans (North,Phillips & Matthews, 1968)
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_exptl_crystal_colour            colorless
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0397
_reflns_number_observed          2201
_reflns_number_total             6387
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om011086n.cif
_cod_data_source_block           James-10_(Compound_1)
_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) +
0.00005|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) + 0.00005|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1803.3(20)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C41.50 H21 B F15 N '
_cod_database_code               4076766