A new polymorph of succinylcholinium diiodide: comparison of succinylcholinium structures
Pažout, Richard; Maixner, Jaroslav; Dušek, Michal; Kratochvíl, Bohumil; Acta Crystallographica Section C 67 (2011) o391–o393; doi:10.1107/S0108270111033245

data_2018240
_publ_section_title
;
 A new polymorph of succinylcholinium diiodide: comparison of
 succinylcholinium structures
;
_journal_coeditor_code           BM3107
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o391
_journal_page_last               o393
_journal_paper_doi               10.1107/S0108270111033245
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H30 N2 O4 2+ , 2I -'
_chemical_formula_moiety         'C14 H30 N2 O4 2+, 2(I -)'
_chemical_formula_sum            'C14 H30 I2 N2 O4'
_chemical_formula_weight         544.2
_chemical_name_common
;
succinylcholinium diiodide
;
_chemical_name_systematic
;
trimethyl[2-({4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl}oxy)ethyl]azanium
diiodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.6170(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6138(2)
_cell_length_b                   13.0673(3)
_cell_length_c                   13.9152(3)
_cell_measurement_reflns_used    23198
_cell_measurement_temperature    150.6
_cell_measurement_theta_max      29.3220
_cell_measurement_theta_min      2.9242
_cell_volume                     2109.58(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1999) and Mercury (Version 2.3; Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150.6
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Xcalibur Atlas Gemini Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0176
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -18
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_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.262
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_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     199
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.0307
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0376
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_reflns_number_total             5358
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_cod_data_source_block           I
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_cod_database_code               2018240
_cod_database_fobs_code          2018240