A Simultaneous Redox, Alkylation, Self-Assembly Reaction under Solvothermal Conditions Afforded a Luminescent Copper(I) Chain Polymer Constructed of Cu3I4- and EtS-4-C5H4N+Et Components (Et = CH3CH2)
Jian-Kai Cheng; Yuan-Gen Yao; Jian Zhang; Zhao-Ji Li; Zong-Wei Cai; Xiang-You Zhang; Zhong-Ning Chen; Yu-Biao Chen; Yao Kang; Ye-Yan Qin; Yi-Hang Wen; Journal of the American Chemical Society 126 (2004) 7796–7797; doi:10.1021/ja048624i

data_4112703
_publ_section_title
;
 A Simultaneous Redox, Alkylation, Self-Assembly Reaction under
 Solvothermal Conditions Afforded a Luminescent Copper(I) Chain Polymer
 Constructed of Cu3I4- and EtS-4-C5H4N+Et Components (Et = CH3CH2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7796
_journal_page_last               7797
_journal_paper_doi               10.1021/ja048624i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H20 Cl6 Cu6 N4 S4'
_chemical_formula_weight         1038.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.092(2)
_cell_length_b                   15.092(2)
_cell_length_c                   13.016(3)
_cell_measurement_reflns_used    145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.07
_cell_volume                     2964.6(9)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3554
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7383
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                928
_reflns_number_total             1297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048624isi20040310_033310.cif
_cod_data_source_block           a
_cod_original_cell_volume        2964.6(8)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4112703