Ethylammonium and diethylammonium salts of chloranilic acid
Ishida, Hiroyuki; Kashino, Setsuo; Acta Crystallographica Section C 56 (2000) e202–e204; doi:10.1107/S0108270100004480

data_2010966
_publ_section_title
;
 Ethylammonium and diethylammonium salts of chloranilic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e202
_journal_page_last               e204
_journal_paper_doi               10.1107/S0108270100004480
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C2 H8 N 1+, C6 H O4 Cl2 1-'
_chemical_formula_sum            'C8 H9 Cl2 N O4'
_chemical_formula_weight         254.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.59(2)
_cell_angle_beta                 92.95(2)
_cell_angle_gamma                98.47(2)
_cell_formula_units_Z            2
_cell_length_a                   7.201(2)
_cell_length_b                   10.348(2)
_cell_length_c                   7.190(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    303
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.6
_cell_volume                     526.2(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation,1990)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1997)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      303
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    .07
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2620
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .608
_exptl_absorpt_correction_T_max  .941
_exptl_absorpt_correction_T_min  .898
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             260
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .50
_refine_diff_density_min         -.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_ref         .050
_reflns_number_gt                1402
_reflns_number_total             2425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0198.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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        526.3(2)
_cod_original_formula_sum        'C8 H9 Cl2 N O4 '
_cod_database_code               2010966