Bis(3-picolinium) chloranilate dihydrate
Hiroyuki Ishida; Acta Crystallographica Section E 60 (2004) o1900–o1901; doi:10.1107/S1600536804023256

data_2204420
_publ_section_title
;
 Bis(3-picolinium) chloranilate dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1900
_journal_page_last               o1901
_journal_paper_doi               10.1107/S1600536804023256
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '2C6 H8 N 1+, C6 Cl2 O4 2-, 2H2 O'
_chemical_formula_moiety         '2C6 H8 N 1+, C6 Cl2 O4 2-, 2H2 O'
_chemical_formula_sum            'C18 H20 Cl2 N2 O6'
_chemical_formula_weight         431.27
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.212(6)
_cell_length_b                   7.349(2)
_cell_length_c                   15.045(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      11.6
_cell_volume                     1007.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1990)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1997--1999)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      301
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3034
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0.90
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.191P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                1521
_reflns_number_total             2320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6295.cif
_cod_data_source_block           I
_cod_original_cell_volume        1007.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H20 Cl2 N2 O6 '
_cod_database_code               2204420
_cod_database_fobs_code          2204420