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_4308920
_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         'C30 H32 Cu2 I2 N4'
_chemical_formula_sum            'C30 H32 Cu2 I2 N4'
_chemical_formula_weight         829.48
_chemical_name_systematic
;
catena-bis(N-trans-4'-dimethyilamino-4-stilbazole-iodide-copper(i))
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.574(4)
_cell_length_b                   11.662(6)
_cell_length_c                   33.970(19)
_cell_measurement_temperature    293(2)
_cell_volume                     3001(3)
_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      293(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            24839
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.501
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1616
_refine_diff_density_max         1.836
_refine_diff_density_min         -3.064
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.65(6)
_refine_ls_extinction_coef       0.00079(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+44.0095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4351
_reflns_number_total             5394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050143ssi20050128_063456_2.cif
_cod_data_source_block
'[CuI(N-trans-4'-dimethylamino-4-stilbazole)]n,compound2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4308920