1,4,7,10,13-Pentaoxacyclopentadecane (15-crown-5) sodium iodide complex, C~10~H~20~O~5~.NaI
Buchanan, G. W.; Gerzain, M.; Bensimon, C.; Acta Crystallographica Section C 50 (1994) 1016–1019; doi:10.1107/S0108270193014027

data_2009854
_publ_section_title
;
 1,4,7,10,13-Pentaoxacyclopentadecane (15-crown-5) sodium iodide
 complex, C~10~H~20~O~5~.NaI
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1107/S0108270193014027
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H20 Na O5,I'
_chemical_formula_sum            'C10 H20 I Na O5'
_chemical_formula_weight         370.16
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.294(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.872(2)
_cell_length_b                   9.907(2)
_cell_length_c                   15.407(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1477.7(5)
_diffrn_measurement_device       Rigaku
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2772
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.970
_refine_diff_density_min         -0.610
_refine_ls_extinction_coef       0.138
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.29
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1988
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~obs~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1988
_reflns_number_total             2613
_reflns_observed_criterion       >2.5\s(I~o~)
_cod_data_source_file            cr1080.cif
_cod_data_source_block           cr1080_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~obs~)' 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^(F~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1477.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009854