(Acetonitrile){hydridotris[3,5-bis(trifluoromethyl)-1-pyrazolyl]borato}copper(I)
Marielle Nicole C. Balili; Tomislav Pintauer; Acta Crystallographica Section E 63 (2007) m988–m990; doi:10.1107/S1600536807009762

data_2212943
_publ_section_title
(Acetonitrile){hydridotris[3,5-bis(trifluoromethyl)-1-pyrazolyl]borato}copper(I)
_journal_coeditor_code           KP2089
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m988
_journal_page_last               m990
_journal_paper_doi               10.1107/S1600536807009762
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C15 H4 B F18 N6) (C2 H3 N1)]'
_chemical_formula_moiety         'C17 H6.97 B Cu F18 N7'
_chemical_formula_sum            'C17 H6.97 B Cu F18 N7'
_chemical_formula_weight         725.65
_chemical_name_systematic
;
(Acetonitrile){hydridotris[3,5-bis(trifluoromethyl)-1-
pyrazolyl]borato}copper(I)
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.0510(14)
_cell_length_b                   13.0510(14)
_cell_length_c                   25.047(5)
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.989
_cell_measurement_theta_min      2.4245
_cell_volume                     3694.7(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14977
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.43
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2907
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2123.8
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.007(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                2601
_reflns_number_total             2907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2212943
_cod_database_fobs_code          2212943