Trimethyl[2-(2-methyl-2-propenoyloxy)ethyl]ammonium Iodide (Methacryloylcholine Iodide)
Angelova, O.; Macícek, J.; Kossev, K.; Koseva, N.; Acta Crystallographica Section C 52 (1996) 2216–2218; doi:10.1107/S0108270196002855

data_2005405
_publ_section_title
;
 Trimethyl[2-(2-methyl-2-propenoyloxy)ethyl]ammonium Iodide
 (Methacryloylcholine Iodide)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2216
_journal_page_last               2218
_journal_paper_doi               10.1107/S0108270196002855
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C9 H18 N O2 1+, I 1-'
_chemical_formula_structural     '(C H3)3 N (C H2)2 O C (O) C (C H3) C H2'
_chemical_formula_sum            'C9 H18 I N O2'
_chemical_formula_weight         299.15
_chemical_name_systematic        'Methacryloylcholine iodide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.467(2)
_cell_length_b                   7.391(4)
_cell_length_c                   11.868(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      20.23
_cell_volume                     1269.0(8)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Structure Determination Package (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  'Structure Determination Package'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4138
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.47
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.616
_refine_ls_extinction_coef       9.56E-7
_refine_ls_extinction_method     'Stout & Jensen (1968); formula 17.16'
_refine_ls_goodness_of_fit_all   1.378
_refine_ls_goodness_of_fit_obs   0.979
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.337
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.030F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1594
_reflns_number_total             1943
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            na1215.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + (0.030F)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
(0.030F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1268.9(9)
_cod_database_code               2005405