Two dimethylmorpholinium bromides
Garcia, J.G.; Fronzek, F.R.; Gandour, R.D.; Acta Crystallographica Section C 50 (1994) 2022–2025; doi:10.1107/S0108270194004518

data_2010268
_publ_section_title
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 Two dimethylmorpholinium bromides
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2022
_journal_page_last               2025
_journal_paper_doi               10.1107/S0108270194004518
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H22 N1 O3 1+,Br1 1-'
_chemical_formula_sum            'C14 H22 Br N O3'
_chemical_formula_weight         332.3
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.341(4)
_cell_length_b                   15.692(6)
_cell_length_c                   8.479(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1508.9(9)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'no redundant data'
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1604
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.7
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       8.7E-8(6)
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.176
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1159
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^[\s^2^(F^2^) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0468
_reflns_number_observed          1159
_reflns_number_total             1418
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            cr1117.cif
_cod_data_source_block           cr1117a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^[\s^2^(F^2^) +
(0.02F~o~^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~o~^2^[\s^2^(F^2^) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1509(2)
_cod_original_formula_sum        'C14 H22 Br1 N1 O3'
_cod_database_code               2010268