Dynamic combinatorial chemistry in a solvothermal process of Cu(I,II) and organosulfur ligands.
Delgado, Salomé; Santana, Adriano; Castillo, Oscar; Zamora, Félix; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2280–2287; doi:10.1039/b914835c

data_7024314
_publ_section_title
;
 Dynamic combinatorial chemistry in a solvothermal process of Cu(I,II) and
 organosulfur ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2280
_journal_page_last               2287
_journal_paper_doi               10.1039/b914835c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_iupac          '[Cu2(mu-SO4)2(C10H8N2S)2(H2O)2].3H2O'
_chemical_formula_moiety         'C20 H20 Cu2 N4 O10 S4, 3(H2 O)'
_chemical_formula_sum            'C20 H26 Cu2 N4 O13 S4'
_chemical_formula_weight         785.77
_chemical_name_common
;
di-mu-sulphato-k4O,O'-bis(2,2'-dipyridylsulphide-k2N,N')-
dicopper(ii) - water (1
;
_chemical_name_systematic
;
di-mu-sulphato-k4O,O'-bis(2,2'-dipyridylsulphide-k2N,N')-dicopper(II) - water (1/3)
;
_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   geom
_cell_angle_alpha                113.487(4)
_cell_angle_beta                 93.318(4)
_cell_angle_gamma                98.026(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1397(5)
_cell_length_b                   9.3421(9)
_cell_length_c                   11.5895(11)
_cell_measurement_reflns_used    30792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      1.93
_cell_volume                     696.52(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30792
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+3.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                3413
_reflns_number_total             3563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914835c.txt
_cod_data_source_block           compound3
_cod_database_code               7024314