Betaine (trimethylammonioacetate) binary compound with sodium iodide
Nazarenko, Alexander Y.; IUCrData 3 (2018) x180864–; doi:10.1107/S2414314618008647

data_1549562
_publ_section_title
;
 Betaine (trimethylammonioacetate) binary compound with sodium iodide
;
_journal_coeditor_code           BV4018
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180864
_journal_paper_doi               10.1107/S2414314618008647
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Na (C5 H11 N O2) (H2 O)3] I'
_chemical_formula_moiety         'C5 H17 N Na O5 +, I -'
_chemical_formula_sum            'C5 H17 I N Na O5'
_chemical_formula_weight         321.08
_chemical_name_common            'betaine sodium iodide trhydrate'
_chemical_name_systematic
'<i>catena</i>-Poly[[[bis[2-(trimethylazaniumyl)acetato-\k<i>O</i>]sodium]-di-\m-aqua-[diaquasodium]-di-\m-aqua] diiodide]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.221(2)
_cell_angle_beta                 91.168(2)
_cell_angle_gamma                91.440(3)
_cell_formula_units_Z            4
_cell_length_a                   5.8131(3)
_cell_length_b                   7.6682(4)
_cell_length_c                   26.7168(15)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      3.05
_cell_volume                     1190.29(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
<i>CrystalExplorer17</i> (Turner <i>et al.</i>,  2017)
and
<i>VESTA</i> (Momma & Izumi, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            49693
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.647
_diffrn_reflns_theta_min         3.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.2518
_exptl_absorpt_correction_T_min  0.0755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+0.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                7237
_reflns_number_total             8726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4018sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H34 I2 N2 Na2 O10'
_cod_original_formula_weight         642.17
_cod_original_formula_moiety         'C10 H34 N2 Na2 O10 2+, 2(I -)'
_cod_original_formula_iupac          '[Na2 (C5 H11 N O2)2 (H2 O)6] I2'
_cod_original_formula_units_Z            2
_cod_database_code               1549562
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.767
_shelx_hkl_checksum              19317
_shelx_res_checksum              34743
_cod_database_fobs_code 1549562