Structure of 3,3-dichloro-1<i>H</i>-indol-2(3<i>H</i>)-one
Zukerman-Schpector, J.; Pinto, A. Da C.; da Silva, J. F. M.; Barcellos, M. T. F. C.; Acta Crystallographica Section C 49 (1993) 173–175; doi:10.1107/S0108270192008205

data_2002105
_publ_section_title
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 Structure of 3,3-dichloro-1<i>H</i>-indol-2(3<i>H</i>)-one
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              173
_journal_page_last               175
_journal_paper_doi               10.1107/S0108270192008205
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H5 Cl2 N O'
_chemical_formula_weight         202.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 103.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.224(2)
_cell_length_b                   6.182(2)
_cell_length_c                   12.6485(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      19
_cell_measurement_theta_min      9
_cell_volume                     854.6(3)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2060
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  1.26
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1020
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|+0.0003|F~o~|^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1020
_reflns_number_total             1709
_reflns_observed_criterion       I>3*\s(I)
_cod_data_source_file            li1016.cif
_cod_data_source_block           li1016_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~|+0.0003|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 = 1/[\s^2^(|F~o~|+0.0003|F~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        854.6(6)
_cod_database_code               2002105