Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate 2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate
Khorasani, Sanaz; Fernandes, Manuel A.; Acta Crystallographica Section E 68 (2012) o2807–; doi:10.1107/S1600536812036501

data_2236069
_publ_section_title
;
 Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate
 2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate
;
_journal_coeditor_code           BH2430
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2807
_journal_paper_doi               10.1107/S1600536812036501
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'6C3 H10 N +, C10 H2 O8 4-, C10 H4 O8 2-, 4H2 O'
_chemical_formula_moiety
'6(C3 H10 N +), C10 H2 O8 4-, C10 H4 O8 2-, 4(H2 O)'
_chemical_formula_sum            'C38 H74 N6 O20'
_chemical_formula_weight         935.03
_chemical_name_systematic
;
Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate
2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate
;
_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                107.4610(10)
_cell_angle_beta                 90.0620(10)
_cell_angle_gamma                105.7210(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9826(2)
_cell_length_b                   11.0994(2)
_cell_length_c                   12.4453(2)
_cell_measurement_reflns_used    8121
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.20
_cell_volume                     1261.10(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'<i>PLATON</i> (Spek, 2009) and <i>SCHAKAL99</i> (Keller, 1999)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41269
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4741
_reflns_number_total             6092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2430.cif
_cod_data_source_block           I
_cod_database_code               2236069
_cod_database_fobs_code          2236069