Bis(μ-thiophene-2-carbaldehyde thiosemicarbazonato)bis[acetonitrilecopper(I)] bis(tetrafluoroborate)
Pike, Robert D.; Wiles, Austin B.; Tronic, Tristan A.; Acta Crystallographica Section E 62 (2006) m347–m349; doi:10.1107/S1600536806001887

data_2208138
_publ_section_title
;
 Bis(\m-thiophene-2-carbaldehyde
 thiosemicarbazonato)bis[acetonitrilecopper(I)] bis(tetrafluoroborate)
;
_journal_coeditor_code           OM6281
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m347
_journal_page_last               m349
_journal_paper_doi               10.1107/S1600536806001887
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C6 H7 N3 S2)2 (C2 H3 N)2] (B F4)2'
_chemical_formula_moiety         'C16 H20 Cu2 N8 S4 2+ , 2B F4 -'
_chemical_formula_sum            'C16 H20 B2 Cu2 F8 N8 S4'
_chemical_formula_weight         753.34
_chemical_name_common            '[Cu~2~(TCT)~2~(NCMe)~2~](BF~4~)~2~'
_chemical_name_systematic
;
Bis(\m-thiophene-2-carboxaldehyde
thiosemicarbazonato)bis[acetonitrilecopper(I)]
bis(tetrafluoroborate)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3357(3)
_cell_length_b                   9.1867(2)
_cell_length_c                   22.7980(5)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.45
_cell_measurement_theta_min      3.88
_cell_volume                     2793.01(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30209
_diffrn_reflns_theta_full        69.45
_diffrn_reflns_theta_max         69.45
_diffrn_reflns_theta_min         3.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.357
_refine_ls_abs_structure_details 'Flack (1983), with 2291 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3981
_reflns_number_total             4947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6281.cif
_cod_data_source_block           I
_cod_database_code               2208138
_cod_database_fobs_code          2208138