Copper(I) Chemistry of Bis(pyrazolyl)diphenylborate Ligands: Formation of a Heterocycle by Cu-Mediated Acetonitrile Addition
Jamie L. Schneider; Victor G. Young; William B. Tolman; Inorganic Chemistry 40 (2001) 165–168; doi:10.1021/ic000637j

data_4319118
_publ_section_title
;
 Copper(I) Chemistry of Bis(pyrazolyl)diphenylborate Ligands: Formation of
 a Heterocycle by Cu-Mediated Acetonitrile Addition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              165
_journal_page_last               168
_journal_paper_doi               10.1021/ic000637j
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'J. Schneider / Prof. W. Tolman'
_chemical_formula_sum            'C61 H66 B3 Cl2 Cu2 F6 N10 Sb'
_chemical_formula_weight         1405.40
_chemical_name_common            99114
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.619(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9617(10)
_cell_length_b                   35.929(3)
_cell_length_c                   14.1137(11)
_cell_measurement_temperature    173(2)
_cell_volume                     6559.7(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.179
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_refine_ls_number_reflns         11629
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_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1200
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1469
_reflns_number_observed          6376
_reflns_number_total             11629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000637j_3.cif
_cod_data_source_block           99114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6559.6(9)
_cod_database_code               4319118