Structure of Org 32763: 3-methoxyiminoquinuclidinium chloride
Schouten, A.; Kanters, J.A.; Kroon, J.; Plate, R.; Kelder, J.; Acta Crystallographica Section C 50 (1994) 128–129; doi:10.1107/S0108270193007504

data_2009363
_publ_contact_author
;
     A. Schouten
     Department of Crystal and Structural Chemistry
     Bijvoet Center for Biomolecular Research
     Utrecht University
     Padualaan 8
     3584 CH Utrecht, The Netherlands.
;
_publ_section_title
;
 Structure of Org 32763: 3-methoxyiminoquinuclidinium chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              128
_journal_page_last               129
_journal_paper_doi               10.1107/S0108270193007504
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H15 N2 O 1+, Cl 1-'
_chemical_formula_sum            'C8 H15 Cl N2 O'
_chemical_formula_weight         190.67
_chemical_name_systematic        '3-methoxyimino-quinuclidinium chloride'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_audit_creation_method           'PLATON_TABLE_ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8909(7)
_cell_length_b                   11.1618(6)
_cell_length_c                   6.8110(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      14.09
_cell_volume                     980.01(9)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1990b)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'PLATON (Spek, 1990a)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6603
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         0.10
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.43
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1310
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.086
_refine_ls_shift/esd_mean        0.0074
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0395
_reflns_number_observed          1310
_reflns_number_total             1579
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1095.cif
_cod_data_source_block           ORG32763
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C8 H15 N2 O Cl'
_cod_database_code               2009363