Diethyl 3-(1-Morpholinyl)-2,8-cyclooctadiene-1,2-dicarboxylate
Özbey, S.; Tunouǧlu, N.; Acta Crystallographica Section C 53 (1997) 380–381; doi:10.1107/S0108270196013091

data_2005964
_publ_section_title
;
 Diethyl 3-(1-Morpholinyl)-2,8-cyclooctadiene-1,2-dicarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              380
_journal_page_last               381
_journal_paper_doi               10.1107/S0108270196013091
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C18 H27 N O5'
_chemical_formula_sum            'C18 H27 N O5'
_chemical_formula_weight         337.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (Vol. IV)
;
_cell_angle_alpha                68.481(1)
_cell_angle_beta                 71.813(1)
_cell_angle_gamma                64.844(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6903(12)
_cell_length_b                   10.3999(14)
_cell_length_c                   11.9025(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     890.1(2)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3808
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment    'H-atom treatment, see text'
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1805
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^)+(0.04F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0419
_reflns_number_observed          1805
_reflns_number_total             3392
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ab1416.cif
_cod_data_source_block           cyclooctadiene
_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^(F^2^)+(0.04F^2^)^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^(F^2^)+(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        889.98(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005964