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_4308919
_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         'C13 H11 Cu I N'
_chemical_formula_sum            'C13 H11 Cu I N'
_chemical_formula_weight         371.67
_chemical_name_systematic
;
catena(N-trans-4-stilbazole-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                 103.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.978(6)
_cell_length_b                   4.148(2)
_cell_length_c                   19.338(8)
_cell_measurement_temperature    300(2)
_cell_volume                     1247.1(9)
_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      300(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14404
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.2845
_exptl_crystal_colour            platelet
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                2298
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050143ssi20050128_063456_1.cif
_cod_data_source_block           '[CuI(N-trans-4-stilbazole)]n,compound1'
_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               4308919