Complexes of copper(i) and silver(i) with bis(methimazolyl)borate and dihydrobis(2-mercaptothiazolyl)borate ligands
Beheshti, Azizolla; Clegg, William; Nobakht, Valiollah; Panahi Mehr, Mohammad; Russo, Luca; Dalton Transactions  (2008) 6641–6646; doi:10.1039/b811369f

data_7004725
_publ_section_title
;
 Complexes of copper(i) and silver(i) with bis(methimazolyl)borate and
 dihydrobis(2-mercaptothiazolyl)borate ligands
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6641
_journal_page_last               6646
_journal_paper_doi               10.1039/b811369f
_journal_year                    2008
_chemical_formula_moiety         'C24 H36 B3 Cu3 N12 S6,0.77 C4 H8 O'
_chemical_formula_sum            'C27.09 H42.18 B3 Cu3 N12 O0.77 S6'
_chemical_formula_weight         963.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 91.453(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.842(7)
_cell_length_b                   10.536(3)
_cell_length_c                   38.478(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     8447(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            29617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3943
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_platon_squeeze_details
; The void volume and electron counts are consistent with four additional
THF molecules per unit cell, i.e. 0.5THF extra in the chemical formula.
;
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4129
_reflns_number_total             7353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b811369f.txt
_cod_data_source_block           ab77_compound1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7004725