Amino Acid-Containing Phase-Selective Organogelators: A Water-Based Delivery System for Oil Spill Treatment
Chen, Jun; Boott, Charlotte E.; Lewis, Lev; Siu, Andrew; Al-Debasi, Renad; Carta, Veronica; Fogh, Amanda A.; Kurek, Daniel Z.; Wang, Lilo; MacLachlan, Mark J.; Hum, Gabriel; ACS Omega  (2020) –; doi:10.1021/acsomega.0c01821

data_4517868
_publ_section_title
;
 Amino Acid-Containing Phase-Selective Organogelators: A Water-Based
 Delivery System for Oil Spill Treatment
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01821
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_compound_source        synthesised
_chemical_formula_moiety         'C21 H33 N1 O3'
_chemical_formula_sum            'C21 H33 N O3'
_chemical_formula_weight         347.50
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.76230(6)
_cell_length_b                   28.93800(9)
_cell_length_c                   5.32290(4)
_cell_measurement_reflns_used    1201
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.65
_cell_volume                     1965.829(18)
_computing_cell_refinement       'Apex3, (Bruker, 2016)'
_computing_data_collection       'Apex3, (Bruker, 2016)'
_computing_data_reduction        'Apex3, (Bruker, 2016)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.105
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            9289
_diffrn_reflns_theta_full        26.097
_diffrn_reflns_theta_max         27.763
_diffrn_reflns_theta_min         1.744
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3, (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0336
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.0001005
_refine_ls_shift/su_mean         0.0000075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +17.65P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2805
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.2687
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                2301
_reflns_number_total             2644
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.49
_oxford_diffrn_Wilson_scale      29.02
_oxford_refine_ls_r_factor_ref   0.1152
_oxford_refine_ls_scale          0.1967(4)
_oxford_reflns_number_all        2644
_cod_data_source_file            ao0c01821_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C21 H33 N1 O3'
_cod_database_code               4517868
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)