1,4,7,10,13,16-Hexaoxacyclooctadecane–ammonia (1/2)
Nuss, Hanne; Jansen, Martin; Acta Crystallographica Section E 61 (2005) o3142–o3144; doi:10.1107/S1600536805027364

data_2207033
_publ_section_title
;
 1,4,7,10,13,16-Hexaoxacyclooctadecane--ammonia (1/2)
;
_journal_coeditor_code           OB6577
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3142
_journal_page_last               o3144
_journal_paper_doi               10.1107/S1600536805027364
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H24 O6, 2H3 N'
_chemical_formula_moiety         'C12 H24 O6, 2H3 N'
_chemical_formula_sum            'C12 H30 N2 O6'
_chemical_formula_weight         298.38
_chemical_name_common            '18-crown-6 ammoniate'
_chemical_name_systematic
;
1,4,7,10,13,16-Hexaoxacyclooctadecane--ammonia (1/2)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.754(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4789(14)
_cell_length_b                   7.6632(14)
_cell_length_c                   14.374(3)
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.712
_cell_measurement_theta_min      5.455
_cell_volume                     823.4(3)
_computing_cell_refinement       'SAINT32 (Bruker, 2003)'
_computing_data_collection       'SMART32 (Bruker, 1997)'
_computing_data_reduction        SAINT32
_computing_molecular_graphics    'ATOMS (Dowty, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11143
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.1375P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                1400
_reflns_number_total             1983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6577.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207033
_cod_database_fobs_code          2207033