Peculiarities of the Complexation of Copper and Silver Adducts of a 3,5-Bis(trifluoromethyl)pyrazolate Ligand with Organoiron Compounds
Victoria N. Tsupreva; Alexey A. Titov; Oleg A. Filippov; Alexey N. Bilyachenko; Alexander F. Smol'yakov; Fedor M. Dolgushin; Denis V. Agapkin; Ivan A. Godovikov; Lina M. Epstein; Elena S. Shubina; Inorganic Chemistry 50 (2011) 3325–3331; doi:10.1021/ic102132v

data_4324838
_publ_section_title
;
 Peculiarities of the Complexation of Copper and Silver Adducts of a
 3,5-Bis(trifluoromethyl)pyrazolate Ligand with Organoiron Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3325
_journal_page_last               3331
_journal_paper_doi               10.1021/ic102132v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C25 H13 Cu3 F18 Fe N6'
_chemical_formula_sum            'C25 H13 Cu3 F18 Fe N6'
_chemical_formula_weight         985.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.8630(10)
_cell_angle_beta                 84.9510(10)
_cell_angle_gamma                73.1140(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9763(4)
_cell_length_b                   9.4659(4)
_cell_length_c                   19.3435(9)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.27
_cell_volume                     1551.25(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Brucer APEXII CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18870
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0257P)^2^+3.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                6326
_reflns_number_total             8145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102132v_si_001_3.cif
_cod_data_source_block           cu3fc
_cod_database_code               4324838