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_7206151
_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         'C24 H20 P, 0.5(Cu4 I6), C3 H6 O'
_chemical_formula_sum            'C27 H26 Cu2 I3 O P'
_chemical_formula_weight         905.3
_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           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1257(1)
_cell_length_b                   15.5606(1)
_cell_length_c                   24.7564(2)
_cell_measurement_reflns_used    57706
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.7866
_cell_measurement_theta_min      3.6472
_cell_volume                     5826.79(7)
_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         'Fine- focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87725
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.06326
_exptl_crystal_description       sphere
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.4048
_exptl_crystal_size_mid          0.3124
_exptl_crystal_size_min          0.2690
_exptl_crystal_size_rad          0.3124
_refine_diff_density_max         2.36
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       26149
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.85
_refine_ls_goodness_of_fit_ref   1.80
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     165
_refine_ls_number_reflns         8685
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0414
_refine_ls_shift/su_mean         0.0074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                7960
_reflns_number_total             8685
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c0ce00909a.txt
_cod_data_source_block           (II)
_cod_original_formula_sum        'C27 H26 Cu2 I3 O1 P1'
_cod_database_code               7206151