New luminescent copper(I) halide complexes containing Rb+ complexes of 18-crown-6 as counter ions prepared from zerovalent copper
Rusanova, Julia A.; Domasevitch, Konstantin V.; Vassilyeva, Olga Yu.; Kokozay, Vladimir N.; Rusanov, Eduard B.; Nedelko, Sergey G.; Chukova, Oksana V.; Ahrens, Birte; Raithby, Paul R.; Journal of the Chemical Society, Dalton Transactions  (2000) 2175–; doi:10.1039/b002451l

data_7009647
_publ_section_title
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 New luminescent copper(I) halide complexes containing Rb+ complexes of
 18-crown-6 as counter ions prepared from zerovalent copper
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_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2175
_journal_paper_doi               10.1039/b002451l
_journal_year                    2000
_chemical_formula_sum            'C120 H234 Cu18 I27 N6 O54 Rb9'
_chemical_formula_weight         7964.38
_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            4
_cell_length_a                   28.0474(6)
_cell_length_b                   28.0474(6)
_cell_length_c                   28.0474(6)
_cell_measurement_reflns_used    113766
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     22063.7(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
;
 ?
;
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            148113
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.70
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    7.510
_exptl_absorpt_correction_T_max  1.373
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.141
_refine_diff_density_min         -3.198
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    'methyl rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0676
_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^)+(0.1058P)^2^+189.6856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                5016
_reflns_number_total             8435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002451l.txt
_cod_data_source_block           pr0025
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7009647