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_4076661
_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            'C14 H11 B Cu F9 N6'
_chemical_formula_weight         508.64
_chemical_name_common            '[HB(3-(CF3)Pz)3]CuC2H4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 118.106(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.378(3)
_cell_length_b                   9.756(2)
_cell_length_c                   19.748(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      12.56
_cell_measurement_theta_min      5.12
_cell_volume                     3803.0(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4099
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        10.24
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00066(11)
_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   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+18.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2775
_reflns_number_total             3348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010886v.cif
_cod_data_source_block           rd152
_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_cell_volume        3802.9(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4076661