Substituted diazacrown ethers. Synthesis, spectral characterization and single-crystal structures of C20H42N2O8(NaI)2·H2O and C20H42N2O8(KI)2·H2O
Kılıç, Zeynel; Yıldız, Mustafa; Hökelek, Tuncer; Erdoǧan, Baki; Journal of the Chemical Society, Dalton Transactions  (1998) 3635–; doi:10.1039/a804119i

data_7026981
_publ_section_title
;
 Substituted diazacrown ethers. Synthesis, spectral characterization and
 single-crystal structures of C20H42N2O8(NaI)2&#x00B7;H2O and
 C20H42N2O8(KI)2&#x00B7;H2O
;
_journal_coeditor_code           8/04119I
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3635
_journal_paper_doi               10.1039/a804119i
_journal_year                    1998
_chemical_formula_moiety         'C20 H44 N2 O9 I2 Na2'
_chemical_formula_sum            'C20 H44 I2 N2 Na2 O9'
_chemical_formula_weight         772.37
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.79(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.798(1)
_cell_length_b                   11.148(1)
_cell_length_c                   17.643(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     3052.3(4)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3354
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.01
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2187
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1 / [\s(I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2187
_reflns_number_total             3085
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            804119isup1.cif
_cod_data_source_block           (2a)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H44 N2 O9 I2 Na2'
_cod_database_code               7026981