Crystalline structure and thermotropic behavior of alkyltrimethylphosphonium amphiphiles.
Gamarra, Ana; Urpí, Lourdes; Martínez de Ilarduya, Antxon; Muñoz-Guerra, Sebastián; Physical chemistry chemical physics : PCCP 19 (2017) 4370–4382; doi:10.1039/c6cp08304h

data_7227367
_publ_section_title
;
 Crystalline structure and thermotropic behavior of
 alkyltrimethylphosphonium amphiphiles.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4370
_journal_page_last               4382
_journal_paper_doi               10.1039/c6cp08304h
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C15 H34 P, Br'
_chemical_formula_sum            'C15 H34 Br P'
_chemical_formula_weight         325.30
_chemical_melting_point          339
_chemical_name_systematic        'dodecyltrimethylphosphonium bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.119(2)
_cell_angle_gamma                90
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_cell_length_c                   12.6721(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.23
_cell_volume                     1843.51(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_number            25175
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/ethyl acetate'
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_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.4830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2530
_reflns_number_total             3385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp08304h2.cif
_cod_data_source_block           C12_nou3
_cod_depositor_comments          'Adding full bibliography for 7227367.cif.'
_cod_database_code               7227367
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS
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_shelx_hkl_checksum              13440