Crowded Cu(I) Complexes Involving Benzo[h]quinoline: π-Stacking Effects and Long-Lived Excited States
Elvira C. Riesgo; Yi-Zhen Hu; Frédéric Bouvier; Randolph P. Thummel; Donald V. Scaltrito; Gerald J. Meyer; Inorganic Chemistry 40 (2001) 3413–3422; doi:10.1021/ic010297h

data_4319958
_publ_section_title
;
 Crowded Cu(I) Complexes Involving Benzo[h]quinoline: \p-Stacking Effects
 and Long-Lived Excited States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3413
_journal_page_last               3422
_journal_paper_doi               10.1021/ic010297h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C40 H24 N4 Cu +, Cl O4 -'
_chemical_formula_sum            'C40 H24 Cl Cu N4 O4'
_chemical_formula_weight         723.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.120(14)
_cell_angle_beta                 88.995(14)
_cell_angle_gamma                69.676(13)
_cell_formula_units_Z            2
_cell_length_a                   11.195(3)
_cell_length_b                   12.439(3)
_cell_length_c                   13.072(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.
_cell_measurement_theta_min      7.5
_cell_volume                     1583.1(7)
_computing_cell_refinement       'Bruker Xscans'
_computing_data_collection       'Bruker Xscans'
_computing_data_reduction        'Bruker Xscans'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4748
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Reddish-brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat column'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+1.8051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3262
_reflns_number_total             4012
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic010297h.cif
_cod_data_source_block           k384
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1583.2(7)
_cod_database_code               4319958