Low-temperature phase of tetrapropylammonium iodide
Yoshida, T.; Nagata, K.; Yasuniwa, M.; Yoshimatsu, M.; Wunderlich, B.; Acta Crystallographica Section C 50 (1994) 1758–1760; doi:10.1107/S0108270194000703

data_2010219
_publ_section_title
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 Low-temperature phase of tetrapropylammonium iodide
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1758
_journal_page_last               1760
_journal_paper_doi               10.1107/S0108270194000703
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H28 I N'
_chemical_formula_weight         313.3
_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
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.037(3)
_cell_length_b                   11.7160(10)
_cell_length_c                   9.3020(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1529.8(4)
_diffrn_measurement_device       'Rigaku four-circle'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4932
_diffrn_reflns_theta_max         30.02
_diffrn_standards_decay_%        +-2.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.04
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.989
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.8657
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2324
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = a/[\s^2^(F)+bF^2^] where final a = 0.9208 and final b = 0.001'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0315
_reflns_number_observed          2324
_reflns_number_total             2559
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh1039.cif
_cod_data_source_block           oh1039_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = a/[\s^2^(F)+bF^2^] where
final a = 0.9208 and final b = 0.001' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = a/[\s^2^(F)+bF^2^] where final a = 0.9208 and final b
= 0.001'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1529.8(5)
_cod_original_formula_sum        'C12 H28 I1 N1'
_cod_database_code               2010219