Conformational Analysis of (<i>S</i>,<i>S</i>)-Dimethyldiketopyridino-18-crown-6
Böcskei, Z.; Keserü, G. M.; Menyhárd, D.; Huszthy, P.; Bradshaw, J. S.; Izatt, R. M.; Acta Crystallographica Section C 52 (1996) 463–466; doi:10.1107/S0108270195011346

data_2004513
_publ_section_title
;
 Conformational Analysis of
 (<i>S</i>,<i>S</i>)-Dimethyldiketopyridino-18-crown-6
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              463
_journal_page_last               466
_journal_paper_doi               10.1107/S0108270195011346
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H23 N O7'
_chemical_formula_sum            'C17 H23 N O7'
_chemical_formula_weight         353.36
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.463(5)
_cell_length_b                   42.025(4)
_cell_length_c                   9.089(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      18.84
_cell_volume                     3615(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S four-circle diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3970
_diffrn_reflns_theta_max         75.11
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.9(8)
_refine_ls_extinction_coef       0.00086(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.155
_refine_ls_goodness_of_fit_obs   1.282
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      2.127
_refine_ls_restrained_S_obs      1.262
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+10.0620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3983
_refine_ls_wR_factor_obs         0.1682
_reflns_number_observed          2039
_reflns_number_total             3970
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1127.cif
_cod_data_source_block           huszt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        3615.(3)
_cod_database_code               2004513