Structure of <i>N</i>^1^-(3-phenoxypropyl)-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10^]decane bromide hydrate
Farrugia, L. J.; Lovatt, P. A.; Peacock, R. D.; Acta Crystallographica Section C 49 (1993) 2164–2165; doi:10.1107/S0108270193005475

data_2001185
_publ_section_title
;Structure of
 <i>N</i>^1^-(3-phenoxypropyl)-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10^]decane
 bromide hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2164
_journal_page_last               2165
_journal_paper_doi               10.1107/S0108270193005475
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H25.44 Br N3 O1.72'
_chemical_formula_weight         367.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 111.420(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4310(10)
_cell_length_b                   20.452(3)
_cell_length_c                   10.615(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      20
_cell_measurement_theta_min      17
_cell_volume                     1703.9(6)
_computing_structure_solution
;MITHRIL (Gilmore, 1984) and The GX Crystallographic Program System
(Mallinson & Muir, 1985)
;
_diffrn_measurement_device       'Enraf-Nonius Turbo CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2842
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  1.41
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       'Cleaved from large prism'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1227
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.01
_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         0.041
_reflns_number_observed          1227
_reflns_number_total             2553
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1050.cif
_cod_data_source_block           ha1050_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Marking atom 'O(2)' as having the occupancy of '0.72(2)' after consulting
 the original publication.

 Antanas Vaitkus,
 2017-03-23

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_cell_volume        1704.5(6)
_cod_database_code               2001185