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_7009648
_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
;
_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            'C12 H24 Br Cu3 I3 O6 Rb'
_chemical_formula_weight         1001.01
_chemical_name_systematic
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 ? 
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_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.954(2)
_cell_length_b                   24.316(5)
_cell_length_c                   25.291(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4891.5(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4436
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    10.006
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_F_000             3696
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         -0.082
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1255
_refine_ls_wR_factor_obs         0.1049
_reflns_number_observed          2099
_reflns_number_total             3125
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002451l.txt
_cod_data_source_block           j150a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7009648