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_2242504
_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)2], I'
_chemical_formula_moiety         'C6 H18 N2 O4, Na +, I -'
_chemical_formula_sum            'C6 H18 I N2 Na O4'
_chemical_formula_weight         332.11
_chemical_name_common            'meldonium sodium iodide dihydrate'
_chemical_name_systematic
;
Poly[[di-\m-aqua-diaquabis[\m-3-(1,1,1-trimethylhydrazin-1-ium-2-yl)\
propanoate]disodium] diiodide]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.382(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7455(11)
_cell_length_b                   11.4530(7)
_cell_length_c                   10.9733(7)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      3.10
_cell_volume                     2479.4(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)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0479
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5475
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.742
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0177P)^2^+4.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                5012
_reflns_number_total             5475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2729sup1.cif
_cod_data_source_block           II
_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 H36 I2 N4 Na2 O8'
_cod_original_formula_weight         664.23
_cod_original_formula_moiety         'C12 H36 N4 Na2 O8 2+, 2(I -)'
_cod_original_formula_iupac          '[Na2 (C6 H14 N2 O2)2 (H2 O)4], I2'
_cod_original_formula_units_Z            4
_cod_database_code               2242504
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.838
_shelx_hkl_checksum              33688
_shelx_res_checksum              49449
_cod_database_fobs_code 2242504