Bis[aqua(15-crown-5)sodium] bis[(15-crown-5)sodium] hexaiodotetracopper(I) tetraiododicopper(I)
Hu, Guozhi; Holt, Elizabeth M.; Acta Crystallographica Section C 50 (1994) 1578–1580; doi:10.1107/S0108270194005354

data_2010091
_publ_section_title
;
 Bis[aqua(15-crown-5)sodium] bis[(15-crown-5)sodium]
 hexaiodotetracopper(I) tetraiododicopper(I)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1578
_journal_page_last               1580
_journal_paper_doi               10.1107/S0108270194005354
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H42 Cu3 I5 Na2 O11'
_chemical_formula_structural     'C40 H84 Cu6 I10 Na4 O22'
_chemical_formula_sum            'C40 H84 Cu6 I10 Na4 O22'
_chemical_formula_weight         2659.36
_chemical_name_systematic
;
   bisaquotetra(sodium-15-crown-5)tetraiododicopper(I)hexaiodotetracopper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.046(3)
_cell_length_b                   33.013(7)
_cell_length_c                   8.425(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      10.634
_cell_measurement_theta_min      6.79
_cell_volume                     3884.5(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3 4-circle-diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0563
_diffrn_reflns_av_sigmaI/netI    .1928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9004
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        .009
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  .794
_exptl_absorpt_correction_T_min  .352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_description       needle
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     negligble
_refine_ls_goodness_of_fit_all   .907
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .1839
_refine_ls_R_factor_obs          .0690
_refine_ls_shift/esd_max         .030
_refine_ls_shift/esd_mean        .016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(F~o~^2^)+(0.0896P)^2^
+0.0000P] where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .2272
_refine_ls_wR_factor_obs         .1673
_reflns_number_observed          1887
_reflns_number_total             6829
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cr1125.cif
_cod_data_source_block           holt_compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010091