15-Crown-5
Simon Parsons; Acta Crystallographica Section E 63 (2007) o3130–o3130; doi:10.1107/S1600536807026190

data_2214084
_publ_contact_author_email       S.Parsons@ed.ac.uk
_publ_contact_author_name        S.Parsons
_publ_section_title
;
 15-Crown-5
;
_journal_coeditor_code           BT2383
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3130
_journal_page_last               o3130
_journal_paper_doi               10.1107/S1600536807026190
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H20 O5'
_chemical_formula_moiety         'C10 H20 O5'
_chemical_formula_sum            'C10 H20 O5'
_chemical_formula_weight         220.27
_chemical_name_common            15-crown-5
_chemical_name_systematic        1,4,7,10,13-pentaoxacylopentadecane
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.79540(10)
_cell_length_b                   8.79540(10)
_cell_length_c                   30.0676(10)
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    120
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     2326.00(9)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Sheldrick, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24253
_diffrn_reflns_reduction_process
;
Merged with SORTAV (Blessing, 1987)
;
_diffrn_reflns_theta_full        26.366
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.316
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             960
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9500
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.004518
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, [Watkin, D. (1994). Acta Cryst. A50,
411--437.
Prince, E. (2004). Mathematical Techniques in Crystallography and
Materials Science, 3rd ed., p. 81. New York: Springer-Verlag]
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 2004)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:  158. 236. 145. 57.8 14.6
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1996
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2383.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 41 '
_cod_database_code               2214084
_cod_database_fobs_code          2214084