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_4112702
_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            'C9 H14 Cu3 I4 N S'
_chemical_formula_weight         866.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.132(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.196
_cell_length_b                   15.5253(10)
_cell_length_c                   11.311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.91
_cell_volume                     1868.46(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11508
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    10.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3376
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.080
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2495
_reflns_number_total             3295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048624isi20040310_033249.cif
_cod_data_source_block           a
_cod_original_cell_volume        1868.54(12)
_cod_database_code               4112702