Hydrogen bonding in ethylenediammonium bis(hydrogen malonate) monohydrate
Barnes, John C.; Weakley, Timothy J. R.; Acta Crystallographica Section C 56 (2000) e346–e347; doi:10.1107/S0108270100008933

data_2011270
_publ_section_title
;
 Hydrogen bonding in ethylenediammonium bis(hydrogen malonate)
 monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e346
_journal_page_last               e347
_journal_paper_doi               10.1107/S0108270100008933
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C2 H10 N2 2+, 2C3 H3 O4 1-, H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, 2C3 H3 O4 1-, H2 O'
_chemical_formula_sum            'C8 H18 N2 O9'
_chemical_formula_weight         286.24
_chemical_name_systematic
;
 Ethylene diammonium bis(hydrogenmalonate) monohydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.901(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0276(10)
_cell_length_b                   8.7013(11)
_cell_length_c                   9.543(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     641.08(18)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4  (Harms & Wocadlo, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2227
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .25
_refine_diff_density_max         .322
_refine_diff_density_min         -.231
_refine_ls_extinction_coef       .35(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .787
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .787
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1366P)^2^+0.1458P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .159
_reflns_number_gt                1441
_reflns_number_total             1865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0353.cif
_cod_data_source_block           I
_cod_original_cell_volume        641.05(18)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2011270