Mechanochemical preparation of copper iodide clusters of interest for luminescent devices.
Maini, Lucia; Mazzeo, Paolo P.; Farinella, Francesco; Fattori, Valeria; Braga, Dario; Faraday discussions 170 (2014) 93–107; doi:10.1039/c3fd00164d

data_1516730
_publ_section_title
;
 Mechanochemical preparation of copper iodide clusters of interest for
 luminescent devices.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              93
_journal_page_last               107
_journal_paper_doi               10.1039/c3fd00164d
_journal_volume                  170
_journal_year                    2014
_chemical_formula_sum            'C34 H28 Cu4 I4 N2 P2'
_chemical_formula_weight         1288.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7222(3)
_cell_length_b                   13.9164(3)
_cell_length_c                   16.4466(3)
_cell_measurement_reflns_used    26557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7210
_cell_measurement_theta_min      2.9610
_cell_volume                     3772.75(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'shelx 86'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.96
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    5.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         11078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+12.4569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                9429
_reflns_number_total             11078
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3fd00164d1.cif
_cod_data_source_block           cuipn-crist-giallo
_cod_depositor_comments
'Adding full bibliography for 1516728--1516730.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1516730