<i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>-phenylene)dimethanaminium monohydrate
Qiang, Yu-Xing; Zhu, Shou-Rong; Shao, Min; Acta Crystallographica Section E 67 (2011) o1174–; doi:10.1107/S1600536811013675

data_2230181
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>-phenylene)dimethanaminium
 monohydrate
;
_journal_coeditor_code           XU5178
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1174
_journal_paper_doi               10.1107/S1600536811013675
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H20 N2 O8, H2 O'
_chemical_formula_moiety         'C16 H20 N2 O8, H2 O'
_chemical_formula_sum            'C16 H22 N2 O9'
_chemical_formula_weight         386.36
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>-
phenylene)dimethanaminium monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.788(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.491(3)
_cell_length_b                   5.4342(7)
_cell_length_c                   14.3118(19)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.97
_cell_volume                     1674.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4927
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0302P)^2^+1.0337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                1701
_reflns_number_total             1891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5178.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2230181
_cod_database_fobs_code          2230181