Benzophenone Crown Ether Acetals with 14- and 17-Membered Rings
Hatsue Tamura; Shinya Ueno; Kazuhide Ogawa; Toshikazu Nagai; Takumi Oshima; Acta Crystallographica Section C 54 (1998) 1049–1052; doi:10.1107/S010827019800170X

data_2007466
_publ_section_title
;
 Benzophenone Crown Ether Acetals with 14- and 17-Membered Rings
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1049
_journal_page_last               1052
_journal_paper_doi               10.1107/S010827019800170X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C21 H26 O5'
_chemical_formula_weight         358.43
_chemical_melting_point          .362E-305
_chemical_name_systematic
;
2,2-diphenyl-1,3,6,9,12-pentaoxacyclotetradecane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.367(3)
_cell_length_b                   10.019(2)
_cell_length_c                   15.554(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      10.2
_cell_volume                     1962.8(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;   MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating-anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.114
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6251
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        19.90
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    'H atoms riding, U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .057
_reflns_number_observed          2687
_reflns_number_total             6023
_reflns_observed_criterion       '[I>2\s(I)]'
_cod_data_source_file            oa1043.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.0001|Fo|^2^]' 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^(Fo) + 0.0001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C21 H26 O5 '
_cod_database_code               2007466