2-Amino-5-chloropyridinium 2-carboxybenzoate–benzene-1,2-dicarboxylic acid (3/1)
Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2535–; doi:10.1107/S1600536810035853

data_2227674
_publ_section_title
;
 2-Amino-5-chloropyridinium 2-carboxybenzoate--benzene-1,2-dicarboxylic
 acid (3/1)
;
_journal_coeditor_code           IS2597
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2535
_journal_paper_doi               10.1107/S1600536810035853
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '3C5 H6 Cl N2 +, 3C8 H5 O4 -, C8 H6 O4'
_chemical_formula_moiety         '3(C5 H6 Cl N2 +), 3(C8 H5 O4 -), C8 H6 O4'
_chemical_formula_sum            'C47 H39 Cl3 N6 O16'
_chemical_formula_weight         1050.19
_chemical_name_common
;
Tris(2-amino-5-chloropyridinium hydrogen phthalate) phthalic acid solvate
;
_chemical_name_systematic
;
2-Amino-5-chloropyridinium 2-carboxybenzoate--benzene-1,2-dicarboxylic acid
(3/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.9200(10)
_cell_angle_beta                 87.5070(10)
_cell_angle_gamma                83.9060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8522(2)
_cell_length_b                   14.0242(2)
_cell_length_c                   17.4312(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      36.14
_cell_measurement_theta_min      2.43
_cell_volume                     2234.54(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63061
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.8733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                11359
_reflns_number_total             12966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2597.cif
_cod_data_source_block           I
_cod_database_code               2227674
_cod_database_fobs_code          2227674