Phospholipids with a stimuli-responsive thermotropic liquid-crystalline moiety
Kiyoshi Kanie; Junji Sekiguchi; Xiangbing Zeng.; Goran Ungar; Atsushi Muramatsu; Chem.Commun. 47 (2011) 6885–; doi:10.1039/c1cc11843a

data_7106509
_publ_section_title
;
 Phospholipids with a stimuli-responsive thermotropic liquid-crystalline
 moiety
;
_journal_name_full               Chem.Commun.
_journal_page_first              6885
_journal_paper_doi               10.1039/c1cc11843a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         ' 2(C25 H40 F2 N O4 P), C H4 O '
_chemical_formula_sum            'C51 H84 F4 N2 O9 P2'
_chemical_formula_weight         1007.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-11-13
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                95.729(6)
_cell_angle_beta                 90.211(5)
_cell_angle_gamma                99.258(6)
_cell_formula_units_Z            2
_cell_length_a                   11.057(4)
_cell_length_b                   12.834(5)
_cell_length_c                   19.130(7)
_cell_measurement_reflns_used    8962
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2665.4(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38912
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12171
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.2978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                9708
_reflns_number_total             12171
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc11843a.txt
_cod_data_source_block           '__a'
_cod_original_cell_volume        2665.5(17)
_cod_original_formula_sum        'C51 H84 F4 N2 O9 P2 '
_cod_database_code               7106509