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

data_2010967
_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         'C4 H12 N 1+, C6 H O4 Cl2 1-'
_chemical_formula_sum            'C10 H13 Cl2 N O4'
_chemical_formula_weight         282.12
_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                108.17(2)
_cell_angle_beta                 111.27(3)
_cell_angle_gamma                103.78(2)
_cell_formula_units_Z            2
_cell_length_a                   9.159(3)
_cell_length_b                   9.617(2)
_cell_length_c                   8.979(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.7
_cell_volume                     642.8(4)
_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
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      302
_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           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3144
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .506
_exptl_absorpt_correction_T_max  .859
_exptl_absorpt_correction_T_min  .839
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             292.00
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .55
_refine_diff_density_min         -.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00012|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .099
_refine_ls_wR_factor_ref         .091
_reflns_number_gt                1793
_reflns_number_total             2958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0198.cif
_cod_data_source_block           II
_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        642.8(5)
_cod_original_formula_sum        'C10 H13 Cl2 N O4 '
_cod_database_code               2010967