Bis(tetrapropylammonium) di-μ~3~-iodido-di-μ~2~-iodido-diiodidodipyridinetetracopper(I)
Jalilian, Ehsan; Acta Crystallographica Section E 66 (2010) m431–; doi:10.1107/S1600536810010202

data_2225610
_publ_section_title
;
 Bis(tetrapropylammonium)
 di-\m~3~-iodido-di-\m~2~-iodido-diiodidodipyridinetetracopper(I)
;
_journal_coeditor_code           JH2137
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m431
_journal_paper_doi               10.1107/S1600536810010202
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C12 H28 N)2 [Cu3.194 I6 (C5 H5 N)2]'
_chemical_formula_moiety         '2(C12 H28 N +), C10 H10 Cu3.194 I6 N2 2-'
_chemical_formula_sum            'C34 H66 Cu3.194 I6 N4'
_chemical_formula_weight         1495.3
_chemical_name_systematic
;
Bis(tetrapropylammonium)
di-\m~3~-iodido-di-\m~2~-iodido-diiodidodipyridinetetracopper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.2442(18)
_cell_angle_beta                 78.5398(17)
_cell_angle_gamma                81.4137(18)
_cell_formula_units_Z            1
_cell_length_a                   8.8974(2)
_cell_length_b                   11.8076(3)
_cell_length_c                   12.2176(2)
_cell_measurement_reflns_used    27591
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.1623
_cell_measurement_theta_min      4.3211
_cell_volume                     1198.74(5)
_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 <i>et al.</i>,  2000)'
_computing_structure_refinement
'<i>JANA2000</i> (Petricek <i>et al.</i>,  2000)'
_computing_structure_solution
'<i>SUPERFLIP</i> (Oszl\'anyi & S\"ut\>o, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 diffractometer with a 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38326
_diffrn_reflns_theta_full        30.34
_diffrn_reflns_theta_max         32.23
_diffrn_reflns_theta_min         4.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.291
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.07062
_exptl_crystal_description       Rodd
_exptl_crystal_F_000             708.8
_exptl_crystal_size_max          0.4697
_exptl_crystal_size_mid          0.1731
_exptl_crystal_size_min          0.1287
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       2863
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     219
_refine_ls_number_reflns         7574
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.0477
_refine_ls_shift/su_mean         0.0012
_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          0.0650
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                6526
_reflns_number_total             7574
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jh2137.cif
_cod_data_source_block           I
_cod_database_code               2225610