Luminescence properties of the Cu4I62− cluster
Jalilian, Ehsan; Liao, Rong-Zhen; Himo, Fahmi; Brismar, Hjalmar; Laurell, Fredrik; Lidin, Sven; CrystEngComm 13 (2011) 4729–; doi:10.1039/c0ce00909a

data_7206150
_publ_section_title
;
 Luminescence properties of the Cu4I62&#x2212; cluster
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4729
_journal_paper_doi               10.1039/c0ce00909a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C24 H20 P), Cu4 I6, C3 H6 O)'
_chemical_formula_sum            'C51 H46 Cu4 I6 O P2'
_chemical_formula_weight         1752.5
_chemical_name_common
;
Bis(tetraphenylphosphonium) hexa-mu!2$-iodido-tetra copper(i)
acetone monosolvate
;
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) hexa-\m~2~-iodido-tetra copper(I) acetone
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.4220(17)
_cell_angle_beta                 88.3512(17)
_cell_angle_gamma                88.9145(14)
_cell_formula_units_Z            1
_cell_length_a                   11.0794(2)
_cell_length_b                   11.1586(2)
_cell_length_c                   11.8673(2)
_cell_measurement_reflns_used    18496
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.0660
_cell_measurement_theta_min      3.6810
_cell_volume                     1453.58(4)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_measurement_method       '\w scans at diffrent \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51193
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.717
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.0014
_exptl_crystal_description       sheet
_exptl_crystal_F_000             823
_exptl_crystal_size_max          0.2811
_exptl_crystal_size_mid          0.2582
_exptl_crystal_size_min          0.0714
_exptl_crystal_size_rad          0.2582
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.99
_refine_ls_extinction_coef       3900(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.79
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    100
_refine_ls_number_parameters     306
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0347
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2658
_reflns_number_total             8360
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c0ce00909a.txt
_cod_data_source_block           (I)
_cod_original_formula_sum        'C51 H46 Cu4 I6 O1 P2'
_cod_database_code               7206150