Crystal structure of bis(allylammonium) oxalate
Dziuk, Błażej; Zarychta, Bartosz; Ejsmont, Krzysztof; Acta Crystallographica Section E 70 (2014) o1229–o1230; doi:10.1107/S1600536814023617

data_2240175
_publ_section_title
;
 Crystal structure of bis(allylammonium) oxalate
;
_journal_coeditor_code           SU5011
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1229
_journal_page_last               o1230
_journal_paper_doi               10.1107/S1600536814023617
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C3 H8 N +, C2 O4 -'
_chemical_formula_moiety         '2(C3 H8 N +), C2 O4  -'
_chemical_formula_sum            'C8 H16 N2 O4'
_chemical_formula_weight         204.23
_chemical_name_common            'allylammonium oxalate'
_chemical_name_systematic
;
Bis(allylammonium) oxalate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.969(4)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   6.7060(3)
_cell_length_b                   12.1364(10)
_cell_length_c                   40.6017(16)
_cell_measurement_reflns_used    21821
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      3.018
_cell_volume                     3296.5(3)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            21821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.018
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                4306
_reflns_number_total             6460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5011sup1.cif
_cod_data_source_block           I
_cod_database_code               2240175
_cod_database_fobs_code          2240175
_shelx_hkl_checksum              33633
_shelx_res_checksum              33234
_shelxl_version_number           .2013