Synthesis and photoluminescent properties of two 2D and 3D iodocuprates modified by a protonated ligand
Song, Jiao; Hou, Yajie; Zhang, Lifang; Fu, Yunlong; CrystEngComm 13 (2011) 3750–; doi:10.1039/c1ce05020f

data_7205946
_publ_section_title
;
 Synthesis and photoluminescent properties of two 2D and 3D
 iodocuprates modified by a protonated ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3750
_journal_paper_doi               10.1039/c1ce05020f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H25 Cu7 I8 N4'
_chemical_formula_weight         1685.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   13.0234(3)
_cell_length_b                   13.0234(3)
_cell_length_c                   61.997(2)
_cell_measurement_temperature    298(2)
_cell_volume                     9106.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            15965
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    12.958
_exptl_absorpt_correction_T_max  0.4238
_exptl_absorpt_correction_T_min  0.2167
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9024
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.501
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+181.6911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1757
_reflns_number_total             1992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05020f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'R-3c '
_cod_database_code               7205946