Synthesis, characterization and olefin/CO exchange reactions of pyrazolylborato complexes of copper(I).
Pampaloni, Guido; Peloso, Riccardo; Graiff, Claudia; Tiripicchio, Antonio; Dalton transactions (Cambridge, England : 2003)  (2006) 3576–3583; doi:10.1039/b600915h

data_7007171
_publ_section_title
;
 Synthesis, characterization and olefin/CO exchange reactions of
 pyrazolylborato complexes of copper(I).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3576
_journal_page_last               3583
_journal_paper_doi               10.1039/b600915h
_journal_year                    2006
_chemical_formula_sum            'C19.75 H20 B Cu F12 N4'
_chemical_formula_weight         615.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.88(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.289(4)
_cell_length_b                   9.536(3)
_cell_length_c                   20.540(5)
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.60
_cell_volume                     2692.0(15)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker AXS SMART 1000 software'
_computing_data_reduction        'SAINT SADABS'
_computing_molecular_graphics    'ORTEP 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15554
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3444
_reflns_number_total             5945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600915h.txt
_cod_data_source_block           coe
_cod_original_cell_volume        2692.1(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7007171