The phenylhydrazone form of 2-phenylazo-1,3-indandione
İde, S.; Kendi, E.; Özbey, S.; Ertan, N.; Acta Crystallographica Section C 50 (1994) 1505–1507; doi:10.1107/S0108270193014490

data_2010007
_publ_section_title
;
 The phenylhydrazone form of 2-phenylazo-1,3-indandione
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1505
_journal_page_last               1507
_journal_paper_doi               10.1107/S0108270193014490
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H10 N2 O2'
_chemical_formula_weight         250.26
_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           'SHELXS86 (Sheldrick, 1985)'
_cell_angle_alpha                90.
_cell_angle_beta                 91.134(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.5230(10)
_cell_length_b                   18.8700(10)
_cell_length_c                   14.2050(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      47.0
_cell_measurement_theta_min      40.0
_cell_volume                     1212.1(3)
_diffrn_measurement_device       'CAD-4 Mach/Express'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  '0.05 for 385 reflections'
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2792
_diffrn_reflns_theta_max         74.3
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 96
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.3713
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.2048
_refine_diff_density_min         -0.2239
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   0
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1979
_refine_ls_R_factor_obs          0.0532
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.4001/[\s^2^(F~o~) +0.00001(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0520
_reflns_number_observed          2064
_reflns_number_total             2158
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab1109.cif
_cod_data_source_block           ab1109_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.4001/[\s^2^(F~o~)
+0.00001(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 = 1.4001/[\s^2^(F~o~) +0.00001(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1212.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010007