6-Chloro-4(1<i>H</i>)-cinnolinone
Gλówka, M.L.; Iwanicka, I.; Olczak, A.; Acta Crystallographica Section C 50 (1994) 1770–1772; doi:10.1107/S0108270194001058

data_2010206
_publ_section_title
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 6-Chloro-4(1<i>H</i>)-cinnolinone
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1770
_journal_page_last               1772
_journal_paper_doi               10.1107/S0108270194001058
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H5 Cl N2 O'
_chemical_formula_weight         180.59
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELXTL (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   3.7930(6)
_cell_length_b                   15.704(2)
_cell_length_c                   25.035(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     1491.2(3)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2905
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1990)'
_refine_ls_goodness_of_fit_obs   0.77
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2165
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00186F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2165
_reflns_number_total             2339
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            ka1066.cif
_cod_data_source_block           ka1066_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00186F~o~^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~o~) + 0.00186F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1491.2
_cod_database_code               2010206