Thermochromic Luminescence of Copper Iodide Clusters: The Case of Phosphine Ligands
Sandrine Perruchas; Cédric Tard; Xavier F. Le Goff; Alexandre Fargues; Alain Garcia; Samia Kahlal; Jean-Yves Saillard; Thierry Gacoin; Jean-Pierre Boilot; Inorganic Chemistry 50 (2011) 10682–10692; doi:10.1021/ic201128a

data_4326598
_publ_contact_author_address
;Laboratoire DCPH
Ecole Polytechnique
Route de Saclay
F91128 Palaiseau
France
;
_publ_contact_author_email       xavier-frederic.legoff@polytechnique.edu
_publ_contact_author_fax         330169334440
_publ_contact_author_name        'Xavier F. Le Goff'
_publ_contact_author_phone       330169334413
_publ_section_title
;
 Thermochromic Luminescence of Copper Iodide Clusters: The Case of
 Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10682
_journal_page_last               10692
_journal_paper_doi               10.1021/ic201128a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H108 Cu4 I4 P4, C H2 Cl2'
_chemical_formula_sum            'C61 H110 Cl2 Cu4 I4 P4'
_chemical_formula_weight         1800.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   23.922(1)
_cell_length_b                   23.922(1)
_cell_length_c                   23.922(1)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     13689.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            6612
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       Block
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+24.2560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4972
_reflns_number_total             6612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201128a_si_001_2.cif
_cod_data_source_block           sp2-104-2-ethanol
_cod_database_code               4326598