Desulfurization processes of thiosemicarbazonecopper(ii) derivatives in acidic and basic aqueous media
Gil-García, Rubén; Fraile, Roberto; Donnadieu, Bruno; Madariaga, Gotzon; Januskaitis, Vaidas; Rovira, Jordi; González, Lucía; Borrás, Joaquín; Arnáiz, Francisco Javier; García-Tojal, Javier; New Journal of Chemistry 37 (2013) 3568–; doi:10.1039/c3nj00321c

data_7053158
_publ_section_title
;
 Desulfurization processes of thiosemicarbazonecopper(ii) derivatives in
 acidic and basic aqueous media
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3568
_journal_paper_doi               10.1039/c3nj00321c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C14 H14 Cl2 Cu2 N8 S2, C12 H8 Cu N2 O4'
_chemical_formula_sum            'C26 H22 Cl2 Cu3 N10 O4 S2'
_chemical_formula_weight         864.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-11-29T13:14:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.968(4)
_cell_length_b                   16.018(6)
_cell_length_c                   9.462(3)
_cell_measurement_reflns_used    1238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.36
_cell_volume                     1552.9(10)
_computing_cell_refinement       'Stoe IPDS Software (Stoe, 1998)'
_computing_data_collection       'Stoe IPDS Software (Stoe, 1998)'
_computing_data_reduction        'Stoe IPDS Software (Stoe, 1998)'
_computing_molecular_graphics    'CrystalMaker 4.1 (Palmer, D.C., 1994-2001)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2374
_diffrn_reflns_av_unetI/netI     0.3158
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11981
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.9289
_exptl_absorpt_correction_T_min  0.8362
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            geen
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.0107
_exptl_crystal_size_mid          0.0077
_exptl_crystal_size_min          0.0048
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.669
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.669
_refine_ls_R_factor_all          0.2246
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                796
_reflns_number_total             2961
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj00321c.txt
_cod_data_source_block           clgua-abs-std
_cod_original_cell_volume        1552.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7053158