Dual graphs realized in the compounds di-μ3-4-mercaptopyridine catena-di-μ2-iodo-di-μ3-iodo-μ4-iodo penta copper(I) and di-μ3-4-mercaptopyridine-di-catena-iodo-di-μ3-iodo tri copper(I)
Jalilian, Ehsan; Lidin, Sven; Journal of Solid State Chemistry 183 (2010) 2656–2661; doi:10.1016/j.jssc.2010.09.009

data_1563425
_publ_section_title
;
 Dual graphs realized in the compounds di-\m3-4-mercaptopyridine
 catena-di-\m2-iodo-di-\m3-iodo-\m4-iodo penta copper(I) and
 di-\m3-4-mercaptopyridine-di-catena-iodo-di-\m3-iodo tri copper(I)
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2656
_journal_page_last               2661
_journal_paper_doi               10.1016/j.jssc.2010.09.009
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C10 H8 Cu3 I3 N2 S2'
_chemical_formula_sum            'C10 H8 Cu3 I3 N2 S2'
_chemical_formula_weight         791.7
_space_group_IT_number           88
_space_group_name_Hall           'I 4bw -1bw'
_space_group_name_H-M_alt        'I 41/a :1'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.65430(10)
_cell_length_b                   15.65430(10)
_cell_length_c                   13.5978(2)
_cell_measurement_reflns_used    40279
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.5084
_cell_measurement_theta_min      4.1048
_cell_volume                     3332.24(6)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59942
_diffrn_reflns_theta_full        34.59
_diffrn_reflns_theta_max         34.59
_diffrn_reflns_theta_min         4.18
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.592
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.15501
_exptl_crystal_description       Bulky
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3396
_exptl_crystal_size_mid          0.2355
_exptl_crystal_size_min          0.1840
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.06
_refine_ls_extinction_coef       6277
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.55
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3447
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0195
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3142
_reflns_number_total             3447
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            4mercaptoII.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      'I 41/a:1'
_cod_database_code               1563425
_cod_database_fobs_code 1563425