<i>N</i>,<i>N</i>'-Dicyano-4,7-indanquinone diimine
Tillmanns, E.; Schwabenländer, F.; Güssregen, S.; Hünig, S.; Metzenthin, T.; Acta Crystallographica Section C 50 (1994) 715–717; doi:10.1107/S0108270193008066

data_2009731
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicyano-4,7-indanquinone diimine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              715
_journal_page_last               717
_journal_paper_doi               10.1107/S0108270193008066
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H8 N4'
_chemical_formula_weight         196.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 99.91(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.0380(10)
_cell_length_b                   12.840(3)
_cell_length_c                   9.355(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      8
_cell_volume                     477.80(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1648
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light red-brown'
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       'Column shaped'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_obs   2.7
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1045
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^F~o~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1045
_reflns_number_total             1449
_reflns_observed_criterion       F~o~^2^>2\sF~o~^2^
_cod_data_source_file            se1017.cif
_cod_data_source_block           se1017_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^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 =
4F~o~^2^/\s^2^F~o~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        477.8
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2009731