2-(5-Chloropyridin-2-yl)-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
Holband, Jolanta; Jurkin, Magdalena; Wójcik, Grażyna; Holband, Tomasz; Acta Crystallographica Section E 57 (2001) o250–o251; doi:10.1107/S1600536801003026

data_2200156
_publ_section_title
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 2-(5-Chloropyridin-2-yl)-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o250
_journal_page_last               o251
_journal_paper_doi               10.1107/S1600536801003026
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H7 Cl N2 O2'
_chemical_formula_moiety         'C13 H7 Cl N2 O2'
_chemical_formula_sum            'C13 H7 Cl N2 O2'
_chemical_formula_weight         258.66
_chemical_name_systematic
;
1-(5-chloropyridin-2-yl)-isoindole-1,3-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'
_cell_angle_alpha                100.58(3)
_cell_angle_beta                 98.38(3)
_cell_angle_gamma                107.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4940(10)
_cell_length_b                   7.974(2)
_cell_length_c                   10.303(2)
_cell_measurement_reflns_used    1144
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      3.39
_cell_volume                     562.0(2)
_computing_cell_refinement       'Kuma KM4CCD Software'
_computing_data_collection       'Kuma KM4CCD Software (Kuma, 1999)'
_computing_data_reduction        'Kuma KM4CCD Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device_type  'Kuma Diffraction KM4CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .0140
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3767
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    .333
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      1.530
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .15
_refine_diff_density_max         .241
_refine_diff_density_min         -.274
_refine_ls_extinction_coef       .104(13)
_refine_ls_extinction_method     SHELXL97
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .0414
_refine_ls_R_factor_gt           .0403
_refine_ls_shift/su_max          .035
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.1249P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1195
_reflns_number_gt                2244
_reflns_number_total             2342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv6002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.1249P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0757P)^2^+0.1249P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        562.00(19)
_cod_database_code               2200156
_cod_database_fobs_code          2200156