Polymorphic copper iodide clusters: insights into the mechanochromic luminescence properties.
Benito, Quentin; Le Goff, Xavier F.; Maron, Sébastien; Fargues, Alexandre; Garcia, Alain; Martineau, Charlotte; Taulelle, Francis; Kahlal, Samia; Gacoin, Thierry; Boilot, Jean-Pierre; Perruchas, Sandrine; Journal of the American Chemical Society 136 (2014) 11311–11320; doi:10.1021/ja500247b

data_4122366
_publ_section_title
;
 Polymorphic copper iodide clusters: insights into the mechanochromic
 luminescence properties.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11311
_journal_page_last               11320
_journal_paper_doi               10.1021/ja500247b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C64 H80 Cu4 I4 O2 P4 Si4, C H Cl3'
_chemical_formula_sum            'C65 H81 Cl3 Cu4 I4 O2 P4 Si4'
_chemical_formula_weight         1998.65
_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_method           SHELXL-97
_cell_angle_alpha                68.732(1)
_cell_angle_beta                 88.849(1)
_cell_angle_gamma                89.974(1)
_cell_formula_units_Z            4
_cell_length_a                   13.842(1)
_cell_length_b                   21.994(1)
_cell_length_c                   27.547(1)
_cell_measurement_reflns_used    296
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     7813.5(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97626
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.5909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
 A highly disordered CHCl3 molecule was accounted for using the
 Platon SQUEEZE function.
;
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         44667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+51.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                35972
_reflns_number_total             44667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500247b_si_002.cif
_cod_data_source_block           sp2-59-jaune-chcl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122365--4122366.cif.
;
_cod_original_sg_symbol_H-M      'P-1     '
_cod_database_code               4122366