(Benzoylmethyl)(3-hydroxypropyl)dimethylammonium bromide
Keblys, V. E.; Garcia, J. G.; Gandour, R. D.; Fronczek, F. R.; Watkins, S. F.; Acta Crystallographica Section C 49 (1993) 1867–1868; doi:10.1107/S0108270193003610

data_2001314
_publ_section_title
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 (Benzoylmethyl)(3-hydroxypropyl)dimethylammonium bromide
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1867
_journal_page_last               1868
_journal_paper_doi               10.1107/S0108270193003610
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H20 Br N O2'
_chemical_formula_weight         302.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                85.504(5)
_cell_angle_beta                 81.588(5)
_cell_angle_gamma                75.323(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2471(4)
_cell_length_b                   7.2644(4)
_cell_length_c                   14.2762(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     718.57(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4177
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        '-9.4 (linear correction)'
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.82
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.09
_refine_ls_extinction_coef       3.4E-7(10)
_refine_ls_extinction_method     '(I+gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   1.665
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2764
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          2764
_reflns_number_total             4177
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1053.cif
_cod_data_source_block           st1053_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^[\s^2^(I) +
(0.02F^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001314