Aqua(benzo-15-crown-5)lithium–hexa-μ-iodotetracopper–benzo-15-crown-5 (2/1/2), bis[bis(benzo-15-crown-5)caesium] hexa-μ-iodotetracopper and μ-aqua-bis[aqua(18-crown-6)sodium] hexa-μ-iodotetracopper
Aliya Nurtaeva; Elizabeth M. Holt; Acta Crystallographica Section C 55 (1999) 1453–1457; doi:10.1107/S0108270199007040

data_2008979
_publ_section_title
;
 Aqua(benzo-15-crown-5)lithium--hexa-\m-iodotetracopper--benzo-15-crown-5
 (2/1/2), bis[bis(benzo-15-crown-5)caesium] hexa-\m-iodotetracopper and
 \m-aqua-bis[aqua(18-crown-6)sodium] hexa-\m-iodotetracopper
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1453
_journal_page_last               1457
_journal_paper_doi               10.1107/S0108270199007040
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Na2 (C12 H24 O6)2 (H2 O)3]2 [Cu4 I6]'
_chemical_formula_moiety         'C24 H54 Na2 O15 2+, Cu4 I6 2-'
_chemical_formula_sum            'C24 H54 Cu4 I6 Na2 O15'
_chemical_formula_weight         1644.2
_chemical_name_common
;
Sodium(18-crown-6) Dicopper(I) Triiodide 1.5H~2~O
;
_chemical_name_systematic
;
Sodium(18-crown-6) Dicopper(I) Triiodide 1.5H~2~O
;
_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                90.0
_cell_angle_beta                 96.950(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.303(2)
_cell_length_b                   13.926(2)
_cell_length_c                   15.268(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.466
_cell_measurement_theta_min      4.75
_cell_volume                     2385.6(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.1486
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8507
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.0003
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.712
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.720
_refine_ls_extinction_coef       0.00012(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.155
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(F)+(0.0008)F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                2522
_reflns_number_total             6945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1087.cif
_cod_data_source_block           III
_cod_original_cell_volume        2385.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008979