Structure of (‒)-muscarone iodide
Frydenvang, K.; Jensen, B.; Acta Crystallographica Section C 49 (1993) 1834–1837; doi:10.1107/S0108270193003932

data_2001334
_publ_section_title
;
 Structure of (--)-muscarone iodide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1834
_journal_page_last               1837
_journal_paper_doi               10.1107/S0108270193003932
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C9 H18 N O2 1+, I 1-'
_chemical_formula_sum            'C9 H18 I N O2'
_chemical_formula_weight         299.2
_chemical_melting_point          .445E-305
_chemical_name_common            '(-)-muscarone iodide'
_chemical_name_systematic
;(-)-cis-N,N,N-Trimethyl-(2(S)-methyl-3-oxotetrahydro-5(S)-furyl)methylammonium
 iodide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.7080(10)
_cell_length_b                   13.1310(10)
_cell_length_c                   7.4440(10)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    122
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      20.44
_cell_volume                     1242.2(2)
_computing_cell_refinement       'Enraf-Nonius CAD-4 diffractometer'
_computing_data_collection       'Enraf-Nonius CAD-4 diffractometer'
_computing_data_reduction        'BEGIN, SDP (Frenz,1982)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'LSFM, SDP (Frenz,1982)'
_computing_structure_solution    'Patterson and DIRDIF (Frenz, 1982)'
_diffrn_ambient_temperature      122
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11106
_diffrn_reflns_theta_max         45.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        -8.4
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   'ABSCOR, SDP (Frenz, 1982)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.25
_refine_diff_density_min         -2.56
_refine_ls_abs_structure_details 'the absolute configuration known'
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7297
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.31
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+(0.03F)^2^/4)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          7300
_reflns_number_total             10030
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ab1062.cif
_cod_data_source_block           optakt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/(\s^2^(F)+(0.03F)^2^/4)' 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)+(0.03F)^2^/4)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1242.2(4)
_cod_original_formula_sum        'C9 H18 N O2 I'
_cod_database_code               2001334