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_7009646
_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            'C26 H51 Cu4 I6 N O12 Rb2'
_chemical_formula_weight         1756.18
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   31.099(6)
_cell_length_b                   10.908(2)
_cell_length_c                   14.867(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5043.3(17)
_computing_cell_refinement       Nonius
_computing_data_collection       Nonius
_computing_data_reduction        Nonius
_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      293(2)
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3528
_diffrn_reflns_theta_max         61.81
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.460
_exptl_absorpt_correction_T_max  0.0384
_exptl_absorpt_correction_T_min  0.0217
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2203
_reflns_number_total             3525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002451l.txt
_cod_data_source_block           159cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7009646