Transformation of Inorganic Sulfur into Organic Sulfur: A Novel Photoluminescent 3-D Polymeric Complex Involving Ligands in Situ Formation
Dan Li; Tao Wu; Inorganic Chemistry 44 (2005) 1175–1177; doi:10.1021/ic0484856

data_4308655
_publ_contact_author_name        'Dan Li'
_publ_section_title
;
Transformation of Inorganic Sulfur into Organic Sulfur: A Novel
Photoluminescent 3-D Polymeric Complex Involving Ligands in Situ Formation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1175
_journal_page_last               1177
_journal_paper_doi               10.1021/ic0484856
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C6 H15 Cu6 N S5'
_chemical_formula_weight         642.73
_chemical_name_systematic
;
?
;
_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   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.2620(10)
_cell_angle_beta                 87.636(2)
_cell_angle_gamma                65.2030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5509(8)
_cell_length_b                   9.1618(8)
_cell_length_c                   11.8131(11)
_cell_measurement_temperature    293(2)
_cell_volume                     805.85(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    8.398
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.799
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0464P)^2^+4.9805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2305
_reflns_number_total             2819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484856si20041102_033921.cif
_cod_data_source_block           Cu12S10
_cod_database_code               4308655