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_4073439
_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            'C13 H4 Cu F15 N4 O4 S'
_chemical_formula_weight         660.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.407(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.818(3)
_cell_length_b                   14.758(5)
_cell_length_c                   13.283(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      39
_cell_measurement_theta_min      13
_cell_volume                     2111.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4138
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         4.49
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.977
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Parkin & al (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2395
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700325t-file006.cif
_cod_data_source_block           CuCO2CF3
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4073439