2,3,5-Trichloro-6-(2-diethylaminovinyl)-1,4-benzoquinone
Krivokapic, Alexander; Anderson, Harry L.; Acta Crystallographica Section E 58 (2002) o259–o260; doi:10.1107/S1600536802002283

data_2200942
_publ_section_title
;
 2,3,5-Trichloro-6-(2-diethylaminovinyl)-1,4-benzoquinone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o259
_journal_page_last               o260
_journal_paper_doi               10.1107/S1600536802002283
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         ' C12 H12 Cl3 N1 O2 '
_chemical_formula_sum            'C12 H12 Cl3 N O2'
_chemical_formula_weight         308.59
_chemical_name_systematic
;
2,3,5-Trichloro-6-(2-diethylaminovinyl)-1,4-benzoquinone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.2990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6548(2)
_cell_length_b                   15.7782(4)
_cell_length_c                   10.9114(4)
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     1312.24(7)
_computing_cell_refinement
;
DENZO and SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type
;
Enraf-Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5779
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .690
_exptl_absorpt_correction_T_max  .966
_exptl_absorpt_correction_T_min  .959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO and SCALEPACK; Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             633.702
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .23
_refine_diff_density_min         -.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0234
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2055
_refine_ls_R_factor_gt           .0256
_refine_ls_shift/su_max          .000542
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters,
0.365, 0.183, 0.148 (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0286
_reflns_number_gt                2055
_reflns_number_total             2985
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na6139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1312.23(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        ' C12 H12 Cl3 N1 O2 '
_cod_database_code               2200942
_cod_database_fobs_code          2200942