Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate
Xu, Lan-Ping; Zhao, Wen-Na; Han, Lei; Acta Crystallographica Section E 67 (2011) o1971–; doi:10.1107/S1600536811026511

data_2231241
_publ_section_title
;
 Bis(dimethylammonium)
 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate
;
_journal_coeditor_code           OM2439
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1971
_journal_paper_doi               10.1107/S1600536811026511
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C2 H8 N +, C18 H8 N2 O8 2-'
_chemical_formula_moiety         '2(C2 H8 N +), C18 H8 N2 O8 2-'
_chemical_formula_sum            'C22 H24 N4 O8'
_chemical_formula_weight         472.45
_chemical_name_systematic
;
Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate
;
_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                92.361(9)
_cell_angle_beta                 91.512(6)
_cell_angle_gamma                99.789(9)
_cell_formula_units_Z            1
_cell_length_a                   4.812(3)
_cell_length_b                   8.901(5)
_cell_length_c                   12.640(7)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.32
_cell_volume                     532.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4207
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2298
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0690P)^2^+0.1260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                1969
_reflns_number_total             2298
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2439.cif
_cod_data_source_block           I
_cod_database_code               2231241
_cod_database_fobs_code          2231241