The Charge-Transfer Complex 4-(2-Hydroxyethyl)carbazole‒2,3-Dichloro-5,6-dicyano-1,4-benzoquinone (1/1) (HEK‒DDQ)
Qi, F.; Yu, W.-T.; Hong, L.; Lin, X.-Y.; Yu, Z.-P.; Acta Crystallographica Section C 52 (1996) 2274–2277; doi:10.1107/S0108270196002375

data_2005325
_publ_section_title
;
 The Charge-Transfer Complex
 4-(2-Hydroxyethyl)carbazole--2,3-Dichloro-5,6-dicyano-1,4-benzoquinone
 (1/1) (HEK--DDQ)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2274
_journal_page_last               2277
_journal_paper_doi               10.1107/S0108270196002375
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H13 N O , C8 Cl2 N2 O2'
_chemical_formula_moiety         'C14 H13 N O , C8 Cl2 N2 O2'
_chemical_formula_sum            'C22 H13 Cl2 N3 O3'
_chemical_formula_weight         438.27
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.785(4)
_cell_length_b                   15.306(7)
_cell_length_c                   14.573(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     1944.9(13)
_computing_cell_refinement       'Nicolet P3 Data-Collection Program'
_computing_data_collection
'Nicolet P3 Data-Collection Program (Nicolet, 1985)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1985)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3931
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.37
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       '\c = 0.0007'
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1985)'
_refine_ls_goodness_of_fit_obs   1.588
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2237
_refine_ls_R_factor_obs          0.0614
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0640
_reflns_number_observed          2237
_reflns_number_total             3847
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bm1017.cif
_cod_data_source_block           bm1017a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0009F^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)+0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1945.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005325