Crystal structure of (1,4,7,10,13-pentaoxacyclopentadecane-O,O',O'', O''',O'''')(trifluoromethanesulfonato- O,O')sodium, Na(C~10~H~20~O~5~) (CF~3~SO~3~)
D. Peikow; C.-M. Matern; M. G. Peter; U. Schilde; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 431–432; doi:

data_8101815
_publ_section_title
;
Crystal structure of (1,4,7,10,13-pentaoxacyclopentadecane-O,O',O'',
O''',O'''')(trifluoromethanesulfonato- O,O')sodium, Na(C~10~H~20~O~5~)
(CF~3~SO~3~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_page_last               432
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C10 H20 Na (1+) O5, C F3 S O3 (1-)'
_chemical_formula_structural     'Na (C10 H20 O5) (C F3 S O3)'
_chemical_formula_sum            'C11 H20 F3 Na O8 S'
_chemical_formula_weight         392.33
_chemical_name_common
;
 (15-crown-5)(trifluoromethanesulfonato-O,O')sodium
;
_chemical_name_systematic
; 
 (1,4,7,10,13-pentaoxacyclopentadecane-O,O',O'',O''',O'''')-
 (trifluoromethanesulfonato-O,O')-sodium 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.012(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9467(11)
_cell_length_b                   12.0563(14)
_cell_length_c                   9.0826(12)
_cell_measurement_reflns_used    5178
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.28
_cell_volume                     836.42(19)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            Stoe
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
 170 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'omega, delta(omega) = 1.0 \%'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7856
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9408
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                1449
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1578.cff
_cod_data_source_block           mat1
_cod_original_sg_symbol_H-M      P12(1)/m1
_cod_database_code               8101815