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_2008978
_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          '[Cs (C14 H20 O5)2]2 [Cu4 I6]'
_chemical_formula_moiety         '2C28 H40 Cs1 O10 1+, Cu4 I6 2-'
_chemical_formula_sum            'C56 H80 Cs2 Cu4 I6 O20'
_chemical_formula_weight         2354.6
_chemical_name_common
;
 Di[ Cesium di(benzo-15-crown-5)] Tetracopper Hexaiodide
;
_chemical_name_systematic
;
Di[Cesium di(benzo-15-crown-5)] Tetracopper Hexaiodide
;
_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                 91.37(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.896(4)
_cell_length_b                   16.277(5)
_cell_length_c                   22.638(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      15.0
_cell_volume                     4014(2)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Syntex 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14076
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.309
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.931
_refine_ls_extinction_coef       0.00119(14)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         11572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.184
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0704P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.181
_reflns_number_gt                4483
_reflns_number_total             11572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1087.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0704P)^2^] 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^)+(0.0704P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008978