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_7053161
_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
'C7.72 H8 Cu N6 O3.83 S1.72, C8 H8 Cu N5 S2, N O3'
_chemical_formula_sum            'C15.72 H16 Cu2 N12 O6.83 S3.72'
_chemical_formula_weight         728.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-25T12:59:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.164(2)
_cell_length_b                   20.143(8)
_cell_length_c                   13.375(4)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.02
_cell_volume                     2640.1(15)
_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 0.974
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20296
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of 16 x 16 x 16 =  4096 sampling points was used
;
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1466.2
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2202
_reflns_number_total             5020
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj00321c.txt
_cod_data_source_block           culatp
_cod_original_cell_volume        2640.3(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053161