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_1516728
_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_absolute_configuration rm
_chemical_formula_moiety         'C17 H14 Cu2 I2 N P'
_chemical_formula_sum            'C17 H14 Cu2 I2 N P'
_chemical_formula_weight         644.15
_chemical_name_systematic
;
 ?
;
_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_date             2013-12-12T11:10:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.092(8)
_cell_angle_beta                 85.576(8)
_cell_angle_gamma                86.494(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9805(7)
_cell_length_b                   8.5298(8)
_cell_length_c                   14.3667(14)
_cell_measurement_temperature    293(2)
_cell_volume                     953.05(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9896
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.046
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3904
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.2006
_diffrn_reflns_theta_min         2.8552
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1265P)^2^+80.6141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3395
_reflns_number_gt                2066
_reflns_number_total             2594
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3fd00164d1.cif
_cod_data_source_block           (cu2i2pn)pol
_cod_depositor_comments
'Adding full bibliography for 1516728--1516730.cif.'
_cod_original_cell_volume        953.05(15)
_cod_database_code               1516728