Crystal structure of aqua-bis(N,N,N-trimethylammonioacetato)sodium bromide, [Na(H~2~O){(CH~3~)~3~NCH~2~COO}~2~]Br
V. H. Rodrigues; M. M. R. Costa; A. Klöpperpieper; M. R. Chaves; A. Almeida; J. Agostinho Moreira; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 363–364; doi:

data_8101789
_publ_section_title
;
Crystal structure of aqua-bis(N,N,N-trimethylammonioacetato)sodium 
bromide, [Na(H~2~O){(CH~3~)~3~NCH~2~COO}~2~]Br
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              363
_journal_page_last               364
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '2(C5H11NO2),Na 1+,Br 1-,H2O'
_chemical_formula_sum            'C10 H24 Br N2 Na O5'
_chemical_formula_weight         355.21
_chemical_name_common            'aqua-bis(betaine)sodium bromide'
_chemical_name_systematic
; 
aqua-bis(N,N,N-trimethylammonioacetato)sodium bromide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 105.110(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.108(2)
_cell_length_b                   6.5314(10)
_cell_length_c                   13.3063(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      8.80
_cell_volume                     764.2(2)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PLATON (Spek, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-2Theta (profile fit)'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1031
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        1.08
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North, A. C. T.; Phillips, D. C. &
Mathews, F. S.: A semi-empirical method of absorption correction, 
Acta Crystallogr. A24, 351-359, 1968.
;
_exptl_crystal_colour            'transparent colorless'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.156(19)
_refine_ls_extinction_coef       0.055(5)
_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   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0520P)^2^+1.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                898
_reflns_number_total             952
_reflns_threshold_expression     >2\sigma(I)
_cod_data_source_file            1267-1545.cff
_cod_data_source_block           btnabr
_cod_original_cell_volume        764.2(3)
_cod_original_sg_symbol_H-M      C121
_cod_database_code               8101789