5-(3-Iodophényl)-2,3-dihydro-5-hydroxy-5<i>H</i>-imidazo[2,1-<i>a</i>]isoindole
Rodier, N.; Agafonov, V.; Cense, J. M.; Galinier, E.; Ombetta, J. E.; Frangin, Y.; Guilloteau, D.; Acta Crystallographica Section C 49 (1993) 841–843; doi:10.1107/S0108270192010540

data_2001835
_publ_section_title
5-(3-Iodoph\'enyl)-2,3-dihydro-5-hydroxy-5<i>H</i>-imidazo[2,1-<i>a</i>]isoindole
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              841
_journal_page_last               843
_journal_paper_doi               10.1107/S0108270192010540
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H13 I N2 O'
_chemical_formula_weight         376.2
_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                103.110(10)
_cell_angle_beta                 94.98(2)
_cell_angle_gamma                96.45(3)
_cell_formula_units_Z            2
_cell_length_a                   8.350(2)
_cell_length_b                   8.769(3)
_cell_length_c                   10.1473(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.55
_cell_measurement_theta_min      16.28
_cell_volume                     714.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2385
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.8
_exptl_absorpt_correction_T_max  2.05
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Incolore
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       Plaquette
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.00(10)
_refine_diff_density_min         -1.90(10)
_refine_ls_extinction_coef       1.0E-6(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2152
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(1+0.5F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2152
_reflns_number_total             2385
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1025.cif
_cod_data_source_block           pa1025_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(1+0.5F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/(1+0.5F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        714.2(6)
_cod_database_code               2001835