New Structural Motifs, Unusual Quenching of the Emission, and Second Harmonic Generation of Copper(I) Iodide Polymeric or Oligomeric Adducts with Para-Substituted Pyridines or trans-Stilbazoles
Elena Cariati; Dominique Roberto; Renato Ugo; Peter C. Ford; Simona Galli; Angelo Sironi; Inorganic Chemistry 44 (2005) 4077–4085; doi:10.1021/ic050143s

data_4308922
_publ_section_title
;
New Structural Motifs, Unusual Quenching of the Emission, and Second
Harmonic Generation of Copper(I) Iodide Polymeric or Oligomeric Adducts
with Para-Substituted Pyridines or trans-Stilbazoles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4077
_journal_page_last               4085
_journal_paper_doi               10.1021/ic050143s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C21 H30 Cu3 I3 N6'
_chemical_formula_sum            'C21 H30 Cu3 I3 N6'
_chemical_formula_weight         937.83
_chemical_name_systematic
;
hexakis(4-dimethylaminopyridine-iodide-copper(i))
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 105.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.061(6)
_cell_length_b                   11.917(5)
_cell_length_c                   17.848(7)
_cell_measurement_temperature    297(2)
_cell_volume                     2881(2)
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32431
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.430
_exptl_absorpt_correction_T_max  0.6127
_exptl_absorpt_correction_T_min  0.3557
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4479
_reflns_number_total             8140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050143ssi20050128_063456_4.cif
_cod_data_source_block           '[CuI(4-dimethylaminopyridine)]6,compound4'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308922