Surface-Tuned and Metal-Ion-Responsive Supramolecular Gels Based on Nucleolipids.
Nuthanakanti, Ashok; Srivatsan, Seergazhi G.; ACS applied materials & interfaces 9 (2017) 22864–22874; doi:10.1021/acsami.7b06037

data_4516644
_publ_section_title
;
 Surface-Tuned and Metal-Ion-Responsive Supramolecular Gels Based on
 Nucleolipids.
;
_journal_issue                   27
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              22864
_journal_page_last               22874
_journal_paper_doi               10.1021/acsami.7b06037
_journal_volume                  9
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H44 N2 O6'
_chemical_formula_sum            'C26 H44 N2 O6'
_chemical_formula_weight         480.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5928(8)
_cell_length_b                   7.2712(11)
_cell_length_c                   63.511(9)
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.57
_cell_volume                     2582.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            40581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_min         0.641
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-Scan absorbtion correction'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.991
_exptl_transmission_factor_min   0.954
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 1639 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0519
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4865
_reflns_number_total             6475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b06037_si_005.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4516644
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014/6
_shelx_res_checksum              76946
_shelx_hkl_checksum              14315