2-Hydroxy-4,4-dimethyl-2-(2-methylphenyl)morpholinium bromide, C~13~H~20~NO~2~^+^.Br^{-^}
Garcia, J.G.; Fronczek, F.R.; Gandour, R.D.; Acta Crystallographica Section C 50 (1994) 430–432; doi:10.1107/S0108270193006559

data_2009535
_publ_section_title
;
 2-Hydroxy-4,4-dimethyl-2-(2-methylphenyl)morpholinium bromide,
 C~13~H~20~NO~2~^+^.Br^{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              430
_journal_page_last               432
_journal_paper_doi               10.1107/S0108270193006559
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H20 Br N O2'
_chemical_formula_weight         302.22
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'IntTabIV Tables 2.2B, 2.3.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6930(5)
_cell_length_b                   12.3768(9)
_cell_length_c                   12.4624(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1340.85(16)
_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_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4871
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.0
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.42
_refine_ls_goodness_of_fit_obs   1.549
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2144
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + 0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2144
_reflns_number_total             3081
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1076.cif
_cod_data_source_block           hh1076_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1340.8(3)
_cod_original_formula_sum        'C13 H20 Br1 N1 O2'
_cod_database_code               2009535