Crystal structures of binary compounds of meldonium 3-(1,1,1-trimethylhydrazin-1-ium-2-yl)propanoate with sodium bromide and sodium iodide
Nazarenko, Alexander Y.; Acta Crystallographica Section E 74 (2018) 829–834; doi:10.1107/S2056989018006977

data_2242503
_publ_section_title
;
 Crystal structures of binary compounds of meldonium
 3-(1,1,1-trimethylhydrazin-1-ium-2-yl)propanoate with sodium bromide and
 sodium iodide
;
_journal_coeditor_code           ZL2729
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              829
_journal_page_last               834
_journal_paper_doi               10.1107/S2056989018006977
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Na (C6 H14 N2 O2) (H2 O)3] Br, 2H2 O'
_chemical_formula_moiety         'C6 H20 N2 O5, Na +, Br -,2(H2 O)'
_chemical_formula_sum            'C6 H24 Br N2 Na O7'
_chemical_formula_weight         339.17
_chemical_name_common            'meldonium sodium bromide heptahydrate'
_chemical_name_systematic
;
Poly[[tetra-\m-aqua-diaquabis[3-(1,1,1-trimethylhydrazin-1-ium-2-yl)\
propanoate]disodium] dibromide tetrahydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5181(8)
_cell_length_b                   5.5262(3)
_cell_length_c                   33.2605(16)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.441
_cell_measurement_theta_min      3.075
_cell_volume                     3036.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
<i>CrystalExplorer17</i>
(Turner <i>et al.</i>,  2017)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_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  0.0438
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            117729
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         3.076
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.6347
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.377
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.250(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0417P)^2^+2.0085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                6121
_reflns_number_total             6969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2729sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H48 Br2 N4 Na2 O14'
_cod_original_formula_weight         678.34
_cod_original_formula_moiety         'C12 H40 N4 Na2 O10 2+, 2(Br -),4(H2 O)'
_cod_original_formula_iupac          '[Na2 (C6 H14 N2 O2)2 (H2 O)6] Br2, 4H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               2242503
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.785
_shelx_hkl_checksum              3105
_shelx_res_checksum              73520
_cod_database_fobs_code 2242503