Tetrakis(methylammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
Ejsmont, Krzysztof; Zaleski, Jacek; Acta Crystallographica Section E 62 (2006) o2672–o2674; doi:10.1107/S1600536806020496

data_2209509
_publ_section_title
;
 Tetrakis(methylammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
;
_journal_coeditor_code           HB2069
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2672
_journal_page_last               o2674
_journal_paper_doi               10.1107/S1600536806020496
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '4C H6 N +, C10 H2 O8 4-, 2H2 O'
_chemical_formula_moiety         '4C H6 N +, C10 H2 O8 4-, 2H2 O'
_chemical_formula_sum            'C14 H30 N4 O10'
_chemical_formula_weight         414.42
_chemical_name_systematic
;
Tetrakis(methylammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.958(8)
_cell_angle_beta                 96.233(6)
_cell_angle_gamma                99.896(7)
_cell_formula_units_Z            1
_cell_length_a                   7.9844(6)
_cell_length_b                   8.1959(7)
_cell_length_c                   9.1928(8)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      3.25
_cell_volume                     521.24(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3377
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.153
_refine_ls_extinction_coef       0.168(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0502P)^2^+0.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                1673
_reflns_number_total             1915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2069.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H30 N4 O10 '
_cod_database_code               2209509
_cod_database_fobs_code          2209509