1,3,4,10b-Tetrahydro-4-phenylpyrido[2,1-<i>a</i>]isoindole-2,6-dione
Beckwith, A. L. J.; Joseph, S. P.; Mayadunne, R. T. A.; Willis, A. C.; Acta Crystallographica Section C 51 (1995) 1438–1440; doi:10.1107/S0108270195001132

data_2003696
_publ_contact_author
;
      Dr Anthony C. Willis
      Research School of Chemistry
      Institute of Advanced Studies
      Australian National University
      Canberra, A.C.T.
      Australia    0200
;
_publ_section_title
;
 1,3,4,10b-Tetrahydro-4-phenylpyrido[2,1-<i>a</i>]isoindole-2,6-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1438
_journal_page_last               1440
_journal_paper_doi               10.1107/S0108270195001132
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H15 N O2'
_chemical_formula_sum            'C18 H15 N O2'
_chemical_formula_weight         277.33
_chemical_name_systematic
;
1,3,4,10b-tetrahydro-4-phenylpyrido[2,1-a]isoindole-2,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                75.92(1)
_cell_angle_beta                 78.44(2)
_cell_angle_gamma                68.71(1)
_cell_formula_units_Z            2
_cell_length_a                   8.531(2)
_cell_length_b                   9.406(1)
_cell_length_c                   9.759(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      49.7
_cell_measurement_theta_min      46.5
_cell_volume                     702.3(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
;
_computing_molecular_graphics    Xtal3.0
_computing_publication_material  'Xtal3.0 BONDLA, CIFIO'
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'Xtal3.0 DIFDAT, ABSORB, SORTRF, ADDREF (Hall & Stewart, 1990)'
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .011
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2509
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         4.71
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       multifacetted
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .18
_refine_diff_density_min         -.28
_refine_ls_abs_structure_details none
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_refine_ls_goodness_of_fit_obs   1.789
_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         1714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .031
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_obs         .069
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_observed          1714
_reflns_number_total             2079
_reflns_observed_criterion       refl_observed_if_Inet_>_3_sigma(Inet)
_cod_data_source_file            kh1018.cif
_cod_data_source_block           RTM1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0009F^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) + 0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2003696