Self-assembly of photoresponsive azo-containing phospholipids with a polar group as the tail
Ma, Su; Kurihara, Seiji; Tomimori, Yasuhiro; Kim, Sunnam; Kwon, Eunsang; Muramatsu, Atsushi; Kanie, Kiyoshi; RSC Advances 10 (2020) 32984–32991; doi:10.1039/D0RA06803A

data_7241186
_publ_section_title
;
 Self-assembly of photoresponsive azo-containing phospholipids with a
 polar group as the tail
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              32984
_journal_page_last               32991
_journal_paper_doi               10.1039/D0RA06803A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C20 H27 N4 O7 P, 3(H2 O)'
_chemical_formula_sum            'C20 H33 N4 O10 P'
_chemical_formula_weight         520.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2587tj
_audit_creation_date             2020-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-14 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                81.273(6)
_cell_angle_beta                 88.301(6)
_cell_angle_gamma                83.153(6)
_cell_formula_units_Z            4
_cell_length_a                   8.3108(3)
_cell_length_b                   11.6756(3)
_cell_length_c                   25.7039(8)
_cell_measurement_reflns_used    15200
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      3.48
_cell_measurement_theta_min      68.14
_cell_volume                     2447.51(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27092
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.203
_diffrn_reflns_theta_min         3.480
_diffrn_source                   'Rotating Anode'
_diffrn_source_target            'Cu K\a'
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1060
_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^)+(0.1259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3426
_reflns_number_total             8723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06803a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7241186.cif.'
_cod_database_code               7241186
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O006(H00C,H00D), O00A(H00E,H00F), O00F(H00G,H00H), O00G(H00I,H00J), O00H(H00K,
 H00L), O00M(H00M,H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C013(H01A,H01B), C014(H0AA,H), C015(H1AA,HA), C017(H01C,
 H01D), C018(H01E,H01F), C019(H01G,H01H), C01A(H2AA,HB), C01C(H4AA,HE),
 C01D(H01I,H01J)
2.c Aromatic/amide H refined with riding coordinates:
 C01J(H7AA), C01K(H01T), C01L(H8AA), C01M(H01U), C01N(H01V), C01O(H01W),
 C01P(H9AA), C01Q(H0BA), C01R(H01X), C01S(H01Y), C01T(H01Z), C01U(H1BA),
 C01V(H01), C01W(H2BA), C01X(H3BA), C01Y(H4BA)
2.d Idealised Me refined as rotating group:
 C01B(H3AA,HC,HD), C01E(H5AA,HF,HG), C01F(H6AA,HH,HI), C01G(H01K,H01L,H01M),
 C01H(H01N,H01O,H01P), C01I(H01Q,H01R,H01S)
;
_olex2_submission_special_instructions 'No special instructions were received'