Copper(I) Ethylene Adducts and Aziridination Catalysts Based on Fluorinated Tris(pyrazolyl)borates [HB(3-(CF3),5-(R)Pz)3]-(where R = CF3, C6H5, H; Pz = pyrazolyl)
Dias, H. V. Rasika; Lu, Hui-Ling; Kim, Hyoung-Juhn; Polach, Sharon A.; Goh, Timothy K. H. H.; Browning, R. Greg; Lovely, Carl J.; Organometallics 21 (2002) 1466–; doi:10.1021/om010886v

data_4076659
_publ_section_title
;
 Copper(I) Ethylene Adducts and Aziridination Catalysts Based on
 Fluorinated Tris(pyrazolyl)borates [HB(3-(CF3),5-(R)Pz)3]-(where R = CF3,
 C6H5, H; Pz = pyrazolyl)
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1466
_journal_paper_doi               10.1021/om010886v
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C29 H20 B Cu F18 N6'
_chemical_formula_weight         868.86
_chemical_name_common            '[HB(3,5-(CF3)2Pz)3]CuC2H4.2(C6H6)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2383(14)
_cell_length_b                   20.860(8)
_cell_length_c                   14.733(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      13.25
_cell_measurement_theta_min      3.43
_cell_volume                     3453.9(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3942
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        6.40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00049(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+4.6208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2322
_reflns_number_total             3111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010886v.cif
_cod_data_source_block           rd129a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        3453.8(15)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4076659