A 2<i>H</i>-Pyrano[3,2-<i>a</i>]indolizine Derivative
Kakehi, A.; Kitajima, K.; Ito, S.; Matsubara, K.; Acta Crystallographica Section C 53 (1997) 353–355; doi:10.1107/S0108270196012644

data_2005983
_publ_section_title
;
 A 2<i>H</i>-Pyrano[3,2-<i>a</i>]indolizine Derivative
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              353
_journal_page_last               355
_journal_paper_doi               10.1107/S0108270196012644
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H10 N2 O2'
_chemical_formula_weight         238.25
_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           IntTabIV
_cell_angle_alpha                101.90(2)
_cell_angle_beta                 101.54(2)
_cell_angle_gamma                59.34(2)
_cell_formula_units_Z            2
_cell_length_a                   9.095(3)
_cell_length_b                   9.160(3)
_cell_length_c                   8.189(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      19.75
_cell_volume                     570.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'ORTEPII (Johnson, 1976)'
_computing_structure_solution
'SIR88 (Burla et al., 1989) implemented in TEXSAN'
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2792
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.13135E-4
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    'H atoms refined with individual U~iso~'
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1895
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1895
_reflns_number_total             2624
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            cf1120.cif
_cod_data_source_block           cf1120a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/\s^2^(F~o~^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005983