Di-<i>n</i>-octadecylammonium Bromide
Nyburg, S. C.; Acta Crystallographica Section C 52 (1996) 192–194; doi:10.1107/S0108270195012777

data_2004357
_publ_section_title
;
 Di-<i>n</i>-octadecylammonium Bromide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              192
_journal_page_last               194
_journal_paper_doi               10.1107/S0108270195012777
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C36 H76 N1 1+, Br1 1-'
_chemical_formula_sum            'C36 H76 Br N'
_chemical_formula_weight         602.7
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.392(2)
_cell_length_b                   67.18(8)
_cell_length_c                   5.374(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    288
_cell_measurement_theta_max      27
_cell_measurement_theta_min      21
_cell_volume                     1947(3)
_computing_cell_refinement       'Four-Circle Diffractometer System'
_computing_data_collection
'Four-Circle Diffractometer System (Grant & Gabe, 1974)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Picker automated four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            989
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        '+-12% variation'
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.03
_exptl_crystal_density_meas      'ca 1.00'
_exptl_crystal_density_method    'flotation in water'
_exptl_crystal_description       'very thin plate'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.047
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   8.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     175
_refine_ls_number_reflns         989
_refine_ls_R_factor_obs          0.109
_refine_ls_shift/esd_max         0.015
_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         0.114
_reflns_number_observed          867
_reflns_number_total             989
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            bm1031.cif
_cod_data_source_block           bm1031a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

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 
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_cod_database_code               2004357