Polymeric one- and two-dimensional copper(i) iodide complexes showing photoluminescence tunable by azaaromatic ligands
Kitada, Nobuo; Ishida, Takayuki; CrystEngComm 16 (2014) 8035–; doi:10.1039/C4CE01231C

data_7217321
_publ_section_title
;
 Polymeric one- and two-dimensional copper(i) iodide complexes showing
 photoluminescence tunable by azaaromatic ligands
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              8035
_journal_paper_doi               10.1039/C4CE01231C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C6 H8 Cu2 I2 N2'
_chemical_formula_sum            'C6 H8 Cu2 I2 N2'
_chemical_formula_weight         489.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.85(3)
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                94.82(3)
_cell_formula_units_Z            1
_cell_length_a                   4.2971(12)
_cell_length_b                   8.220(3)
_cell_length_c                   8.247(3)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.69
_cell_volume                     262.22(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2647
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.892
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             222.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.300
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1200
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0020Fo^2^ + 2.5000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                1079
_reflns_number_total             1200
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c4ce01231c1.cif
_cod_data_source_block           '[Cu2I2(2,5-dmpz)]n'
_cod_original_cell_volume        262.23(17)
_cod_database_code               7217321