Dimethylammonium 3-carboxybenzoate
Siddiqui, Tausif; Koteswara Rao, Vandavasi; Zeller, Matthias; Lovelace-Cameron, Sherri R.; Acta Crystallographica Section E 68 (2012) o1778–; doi:10.1107/S160053681202096X

data_2235243
_publ_section_title
;
 Dimethylammonium 3-carboxybenzoate
;
_journal_coeditor_code           SU2413
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1778
_journal_paper_doi               10.1107/S160053681202096X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H8 N +, C8 H5 O4 -'
_chemical_formula_moiety         'C2 H8 N +, C8 H5 O4 -'
_chemical_formula_sum            'C10 H13 N O4'
_chemical_formula_weight         211.21
_chemical_name_systematic
;
Dimethylammonium 3-carboxybenzoate
;
_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                91.858(14)
_cell_angle_beta                 94.599(17)
_cell_angle_gamma                90.009(14)
_cell_formula_units_Z            4
_cell_length_a                   8.439(5)
_cell_length_b                   10.133(8)
_cell_length_c                   12.304(9)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.57
_cell_volume                     1048.2(13)
_computing_cell_refinement       'SAINT  (Bruker, 2011)'
_computing_data_collection       'APEX2  (Bruker, 2011)'
_computing_data_reduction        'SAINT  (Bruker, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011) and <i>SHELXL97</i>
(Sheldrick, 2008)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13304
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.79
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0443P)^2^+0.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                4906
_reflns_number_total             6417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2413.cif
_cod_data_source_block           I
_cod_database_code               2235243
_cod_database_fobs_code          2235243