(15-Crown-5)caesium Dicopper(I) Triiodide, (15-Crown-5)potassium Dicopper(I) Triiodide and (15-Crown-5)rubidium Dicopper(I) Triiodide
Aliya K. Nurtaeva; Elizabeth M. Holt; Acta Crystallographica Section C 54 (1998) 594–597; doi:10.1107/S0108270197017502

data_2007284
_publ_section_title
;
 (15-Crown-5)caesium Dicopper(I) Triiodide, (15-Crown-5)potassium
 Dicopper(I) Triiodide and (15-Crown-5)rubidium Dicopper(I) Triiodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              594
_journal_page_last               597
_journal_paper_doi               10.1107/S0108270197017502
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Cs(C10 H20 O5)][Cu2 I3]'
_chemical_formula_sum            'C10 H20 Cs Cu2 I3 O5'
_chemical_formula_weight         861.0
_chemical_name_systematic        '  Cesium 15-crown-5  Dicopper(I) Triiodide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.36(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   25.19(3)
_cell_length_b                   11.177(12)
_cell_length_c                   16.86(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301
_cell_measurement_theta_max      11.491
_cell_measurement_theta_min      2.855
_cell_volume                     4096(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Syntex P4 four-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6938
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_time  '97 reflections'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.380
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_density_method    none
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5956
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/esd_mean        0.055
_refine_ls_shift/su_max          0.068
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+ 0.0008F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1978
_reflns_number_total             5956
_reflns_threshold_expression     F>6.0\s(F)
_cod_data_source_file            sx1047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H20 Cs1 Cu2 I3 O5'
_cod_database_code               2007284