Geometry flexibility of copper iodide clusters: variability in luminescence thermochromism.
Benito, Quentin; Goff, Xavier F Le; Nocton, Gregory; Fargues, Alexandre; Garcia, Alain; Berhault, Aurélie; Kahlal, Samia; Saillard, Jean-Yves; Martineau, Charlotte; Trébosc, Julien; Gacoin, Thierry; Boilot, Jean-Pierre; Perruchas, Sandrine; Inorganic chemistry 54 (2015) 4483–4494; doi:10.1021/acs.inorgchem.5b00321

data_4343200
_publ_section_title
;
 Geometry flexibility of copper iodide clusters: variability in
 luminescence thermochromism.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4483
_journal_page_last               4494
_journal_paper_doi               10.1021/acs.inorgchem.5b00321
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4, 2.5(C7 H8)'
_chemical_formula_sum            'C89.5 H80 Cu4 I4 P4'
_chemical_formula_weight         2041.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-02-09T16:40:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1330(3)
_cell_length_b                   12.6547(2)
_cell_length_c                   44.2692(8)
_cell_measurement_temperature    300(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     8469.9(3)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            74571
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_min         3.022
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5150
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
 two and a half of a molecule of highly disordered toluene
 (C7H8) molecules were accounted
 for using the Platon SQUEEZE function.
;
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     757
_refine_ls_number_reflns         15877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1825
_reflns_d_resolution_high        0.8202
_reflns_Friedel_coverage         0
_reflns_number_gt                13316
_reflns_number_total             15877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00321_si_002.cif
_cod_data_source_block           sp3-21-300
_cod_depositor_comments
;
The following automatic conversions were performed:
'__exptl_absorpt_correction_type' tag replaced with
'_exptl_absorpt_correction_type' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C89.50 H80 Cu4 I4 P4'
_cod_database_code               4343200
_platon_squeeze_void_probe_radius 1.20
_shelx_refln_list_code           4
_shelx_f_calc_maximum            592.36
_shelx_f_squared_multiplier      1.000