A new photoluminescent CuI2N6 chromophore
Patra, Goutam K.; Goldberg, Israel; Chowdhury, Sanjoy K.; Maiti, Bikas C.; Sarkar, Amitabha; Bangal, Prakriti R.; Chakravorti, Sankar; Chattopadhyay, Nitin; Tocher, Derek A.; Drew, Michael G. B.; Mostafa, Golam; Chowdhury, Shubhamoy; Datta, Dipankar; New Journal of Chemistry 25 (2001) 1371–; doi:10.1039/b105442m

data_7051197
_publ_section_title
;
 A new photoluminescent CuI2N6 chromophore
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1371
_journal_paper_doi               10.1039/b105442m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety
;
1.5 [(C54 H48 N6 O6 Cu2 . 2(Cl O4)] . (C H2 Cl2)
;
_chemical_formula_sum            'C82 H74 Cl5 Cu3 N9 O21'
_chemical_formula_weight         1889.37
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   13.1254(2)
_cell_length_b                   48.0683(7)
_cell_length_c                   12.8677(2)
_cell_measurement_reflns_used    12204
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      1.64
_cell_volume                     8118.4(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.6 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12204
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         12204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.592
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                8848
_reflns_number_total             12204
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b105442m.txt
_cod_data_source_block           1.5[1].CH2Cl2
_cod_original_cell_volume        8118.3(5)
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7051197