Trifluoromethyl-Substituted Bis(pyrazolyl)methanes as Ligands for Copper and Silver: Synthesis and Spectroscopic and Structural Characterization
Pampaloni, Guido; Peloso, Riccardo; Belletti, Daniele; Graiff, Claudia; Tiripicchio, Antonio; Organometallics 26 (2007) 4278–; doi:10.1021/om700325t

data_4073440
_publ_section_title
;
 Trifluoromethyl-Substituted Bis(pyrazolyl)methanes as Ligands for Copper
 and Silver:&#x00A0; Synthesis and Spectroscopic and Structural
 Characterization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4278
_journal_paper_doi               10.1021/om700325t
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C22 H8 Ag B F28 N8'
_chemical_formula_weight         1035.04
_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                 92.71(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.027(3)
_cell_length_b                   19.543(5)
_cell_length_c                   17.572(4)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      41
_cell_measurement_theta_min      21
_cell_volume                     3439.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD 4'
_diffrn_measurement_method       'theta 2 theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5297
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Walker et al., 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                2458
_reflns_number_total             5108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700325t-file007.cif
_cod_data_source_block           pebia
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4073440