Novel bio-friendly and non-toxic thiocarbohydrate stabilizers of gold nanoparticles
Adokoh, Christian K.; Obuah, Collins; Kinfe, Henok H.; Zinyemba, Orpah; Darkwa, James; New J. Chem. 39 (2015) 5249–; doi:10.1039/C5NJ00293A

data_7054808
_publ_section_title
;
 Novel bio-friendly and non-toxic thiocarbohydrate stabilizers of gold
 nanoparticles
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5249
_journal_paper_doi               10.1039/C5NJ00293A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C18 H36 N2 O12 S2'
_chemical_formula_sum            'C18 H36 N2 O12 S2'
_chemical_formula_weight         536.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2014-05-27 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.896(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0828(16)
_cell_length_b                   8.3612(12)
_cell_length_c                   25.823(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2389.8(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.85
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         0.790
_exptl_absorpt_coefficient_mu    0.288
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1144
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7196
_reflns_number_total             10392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00293a2.cif
_cod_data_source_block           sad
_cod_depositor_comments          'Adding full bibliography for 7054808.cif.'
_cod_database_code               7054808
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1A(H1Aa), C1B(H1B), C2(H2b), C3(H3b), C5(H5a), C10(H10a), C15(H15a),
 C17(H17a), C20(H20a), C21(H21a), C22(H22a), C23(H23a), C32(H32), C33(H33),
 C34(H34), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4b,H4c), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b), C12(H12a,H12b),
 C14(H14a,H14b), C16(H16a,H16b), C18(H18a,H18b), C19(H19a,H19b), C25(H25a,H25b),
  C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,
 H30b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1a), N2(H2a), N3(H3), N4(H4)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3a), O4(H4a), O5(H5), O8(H8), O9(H9), O10(H10), O11(H11),
 O12(H12), O13(H13), O14(H14), O15(H15), O16(H16), O17(H17), O20(H20), O21(H21),
  O22(H22), O23(H23), O24(H24)
;
_shelx_res_checksum              4427