The Phenylhydrazone Form of 2-(4-Chlorophenylazo)-1,3-indandione
Kendi, E.; Özbey, S.; Ide, S.; Fun, H.-K.; Yip, B.-C.; Acta Crystallographica Section C 51 (1995) 1144–1146; doi:10.1107/S0108270194012047

data_2003552
_publ_section_title
;
 The Phenylhydrazone Form of 2-(4-Chlorophenylazo)-1,3-indandione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1144
_journal_page_last               1146
_journal_paper_doi               10.1107/S0108270194012047
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H9 Cl1 N2 O2'
_chemical_formula_sum            'C15 H9 Cl N2 O2'
_chemical_formula_weight         284.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 95.03(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.888(2)
_cell_length_b                   9.329(1)
_cell_length_c                   12.628(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     1277.7(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3294
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.22
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2149
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0567
_reflns_number_observed          2149
_reflns_number_total             2949
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1116.cif
_cod_data_source_block           ha1116a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0002F^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) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H9 Cl1 N2 O2'
_cod_database_code               2003552