1:1 Complexes of chloranilic acid with pyrazine and morpholine: one- and two-dimensional hydrogen-bond networks
Ishida, Hiroyuki; Kashino, Setsuo; Acta Crystallographica Section C 55 (1999) 1923–1926; doi:10.1107/S0108270199009841

data_2009159
_publ_section_title
;
 1:1 Complexes of chloranilic acid with pyrazine and morpholine: one-
 and two-dimensional hydrogen-bond networks
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1923
_journal_page_last               1926
_journal_paper_doi               10.1107/S0108270199009841
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C4 H4 N2, C6 H2 Cl2 O4'
_chemical_formula_sum            'C10 H6 Cl2 N2 O4'
_chemical_formula_weight         289.07
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.296(5)
_cell_length_b                   6.654(2)
_cell_length_c                   10.993(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      9.0
_cell_volume                     594.4(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
;
 PATTY in DIRDIF92 (Beurskens et al., 1992)
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5R'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            995
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             292.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.00
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       1.4(4)\\times10^-6^
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     60
_refine_ls_number_reflns         739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                625
_reflns_number_total             741
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ob1016.cif
_cod_data_source_block           1
_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        594.3(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C10 H6 Cl2 N2 O4 '
_cod_database_code               2009159