1,1,3,3-Tetramethylbutylammonium methyloxalate
Callear, Samantha K.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2008) 518–; doi:

data_1519981
_publ_section_title
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 1,1,3,3-Tetramethylbutylammonium methyloxalate
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              518
_journal_year                    2008
_chemical_formula_sum            'C11 H23 N O4'
_chemical_formula_weight         233.30
_chemical_name_systematic
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Methylmalonic acid and 1,1,3,3-tetramethylbutylamine
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_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
_cell_angle_alpha                84.512(7)
_cell_angle_beta                 85.814(7)
_cell_angle_gamma                89.942(7)
_cell_formula_units_Z            8
_cell_length_a                   11.189(7)
_cell_length_b                   11.208(6)
_cell_length_c                   21.906(13)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.75
_cell_volume                     2727(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6905
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14900
_diffrn_reflns_theta_full        21.34
_diffrn_reflns_theta_max         21.34
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0988
_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^)+(0.1225P)^2^+10.9513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                4985
_reflns_number_total             6612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-518.cif
_cod_data_source_block           ssf1327
_cod_depositor_comments
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Citation :
Callear, Samantha K. and Hursthouse, Michael B. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/518)

More at:
http://ecrystals.chem.soton.ac.uk/518/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519981