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_7024313
_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          '[Cu(H2O)6][Cu6(mu-C5H5NS)12](SO4)4.4H2O'
_chemical_formula_moiety
'2(C30 H30 Cu3 N6 S6), Cu H12 O6, 4(O4 S), 4(H2 O)'
_chemical_formula_sum            'C60 H80 Cu7 N12 O26 S16'
_chemical_formula_weight         2343.10
_chemical_name_common
;
hexaaquacopper(ii) catena-dodekakis(mu-Pyridine-2(1H)-thione-
k2S:S)-hexacopper(i) di(sulphate) - water (1/4)
;
_chemical_name_systematic
;
hexaaquacopper(II) catena-dodekakis(mu-Pyridine-2(1H)-thione-k2S:S)-
hexacopper(i) di(sulphate) - water (1/4)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7630(13)
_cell_length_b                   20.5969(17)
_cell_length_c                   29.110(3)
_cell_measurement_reflns_used    74682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      1.40
_cell_volume                     8851.5(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            74682
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.105
_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            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4764
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0648P)^2^+5.1619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                5688
_reflns_number_total             8481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914835c.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        8851.6(13)
_cod_database_code               7024313