Versatile Ligand Behavior of Hydrotris(4-ethyl-3-methyl-5-thioxo-1,2,4-triazolyl)borate. Syntheses and Crystal Structures of Cu(I) and Bi(III) Complexes
Maria Careri; Lisa Elviri; Maurizio Lanfranchi; Luciano Marchiò; Clara Mora; Maria Angela Pellinghelli; Inorganic Chemistry 42 (2003) 2109–2114; doi:10.1021/ic025939v

data_4313384
_publ_contact_author
;
     Dr. Luciano Marchi\`o
     Dip. Chimica Generale ed Inorganica, Chimica Analitica,
     Chimica Fisica. Parco Area Scienze 17/a. Parma. Italy
;
_publ_contact_author_address
;    Dip. Chimica Generale ed Inorganica, Chimica Analitica,
     Chimica Fisica. Parco Area Scienze 17/a. Parma. Italy
;
_publ_contact_author_email       marchio@unipr.it
_publ_contact_author_fax         '+39 0521 905557'
_publ_contact_author_phone       '+39 0521 905424'
_publ_section_title
;
 Versatile Ligand Behavior of
 Hydrotris(4-ethyl-3-methyl-5-thioxo-1,2,4-triazolyl)borate. Syntheses and
 Crystal Structures of Cu(I) and Bi(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2109
_journal_page_last               2114
_journal_paper_doi               10.1021/ic025939v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C30H50B2BiN18S6 +1, NO3 -1, 2(CHCl3)'
_chemical_formula_sum            'C32 H52 B2 Bi Cl6 N19 O3 S6'
_chemical_formula_weight         1386.59
_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                86.003(3)
_cell_angle_beta                 73.505(3)
_cell_angle_gamma                88.433(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3820(16)
_cell_length_b                   13.3650(19)
_cell_length_c                   19.298(3)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.83
_cell_volume                     2807.9(7)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.2503
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15884
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SABABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3909
_reflns_number_total             10778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025939vsi20021128_101736_2.cif
_cod_data_source_block           cm10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313384