Structures of tetradecyltrimethylammonium salicylate monohydrate (1) and hexadecyltrimethylammonium salicylate monohydrate (2)
Koh, L. L.; Xu, Y.; Gan, L. M.; Chew, C. H.; Lee, K. C.; Acta Crystallographica Section C 49 (1993) 1032–1035; doi:10.1107/S0108270192012988

data_2001747
_publ_section_title
;
 Structures of tetradecyltrimethylammonium salicylate monohydrate (1)
 and hexadecyltrimethylammonium salicylate monohydrate (2)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1032
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108270192012988
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C17 H38 N1 +,C7 H5 O3 -,H2 O1'
_chemical_formula_sum            'C24 H45 N O4'
_chemical_formula_weight         411.6
_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                86.25(2)
_cell_angle_beta                 88.85(2)
_cell_angle_gamma                88.62(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0590(10)
_cell_length_b                   7.436(2)
_cell_length_c                   24.572(7)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      3.0
_cell_volume                     1286.4(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3707
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   0.77
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1696
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0044F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1696
_reflns_number_total             3378
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            hl1018.cif
_cod_data_source_block           hl1018_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0044F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0044F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1284.6(5)
_cod_original_formula_sum        'C24 H45 N1 O4'
_cod_database_code               2001747