2-Methyl-2-(4-nitrophenylazo)-1,3-indandione, C~16~H~11~N~3~O~4~
Özbey, S.; Kendi̇, E.; Hocaoglu, N.; Uyar, T.; Mak, T. C. W.; Cascarano, G. L.; Acta Crystallographica, Section C: Crystal Structure Communications 50 (1994) 629–631; doi:10.1107/S0108270193009862

data_2009636
_publ_section_title
;
 2-Methyl-2-(4-nitrophenylazo)-1,3-indandione, C~16~H~11~N~3~O~4~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              629
_journal_page_last               631
_journal_paper_doi               10.1107/S0108270193009862
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H11 N3 O4'
_chemical_formula_weight         309.28
_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           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.890(2)
_cell_length_b                   15.798(4)
_cell_length_c                   27.201(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     2960.8(14)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1205
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.142
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     420
_refine_ls_number_reflns         967
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.8515/[\s^2^(F) + 0.00054F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1088
_reflns_number_total             1205
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1042.cif
_cod_data_source_block           na1042_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.8515/[\s^2^(F) +
0.00054F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.8515/[\s^2^(F) + 0.00054F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2961.0(10)
_cod_database_code               2009636