Regioisomeric cryptand stabilized gold supraspheres and elongated dodecahedron supraparticles for reversible host-guest chemistry.
Saini, Meenaxi; Verma, Ashish; Tomar, Kapil; Bharadwaj, Parimal K.; Sadhu, Kalyan K.; Chemical communications (Cambridge, England) 54 (2018) 12836–12839; doi:10.1039/c8cc07589a

data_7122490
_publ_section_title
;
 Regioisomeric cryptand stabilized gold supraspheres and elongated
 dodecahedron supraparticles for reversible host-guest chemistry.
;
_journal_issue                   91
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12836
_journal_page_last               12839
_journal_paper_doi               10.1039/c8cc07589a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C99 H114 N18'
_chemical_formula_sum            'C99 H114 N18'
_chemical_formula_weight         1556.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-23 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                66.3580(10)
_cell_angle_beta                 76.628(2)
_cell_angle_gamma                78.423(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1763(9)
_cell_length_b                   20.0396(11)
_cell_length_c                   21.3747(12)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.75
_cell_volume                     6129.9(6)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.000
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.843
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         22766
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10291
_reflns_number_total             22766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07589a2.cif
_cod_data_source_block           4mara_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7122490.cif.'
_cod_database_code               7122490
_shelx_shelxl_version_number     2016/4
_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 C(H,H,H) groups
2. Restrained distances
 N007-H007
 0.86 with sigma of 0.02
 N006-H006
 0.86 with sigma of 0.02
 C1-N02K
 1.4 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Riding coordinates:
 N009(H009), N00I(H00I), N02K(H02)
4.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C01B(H01C,H01D), C01N(H01I,H01M), C01V(H01N,H01O), C020(H02A,
 H02B), C023(H02F,H02G), C028(H02H,H02I), C029(H02J,H02K), C02F(H02U,H02V),
 C02Q(H3AA,HB), C02R(H4AA,HC), C02S(H5AA,HD), C02X(H0BA,HK), C031(H03D,H03E),
 C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00P(H00P), C00R(H00R), C016(H016), C01E(H01E),
 C01J(H01J), C01K(H01K), C01L(H01L), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01W(H01W), C021(H021), C025(H025), C026(H026), C02J(H02Z),
 C02M(H0AA), C02N(H1AA), C02U(H7AA), C02Y(H1BA), C02Z(H2BA), C037(H037)
4.d Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C01G(H01F,H01G,H01H), C022(H02C,H02D,H02E), C02C(H02L,
 H02M,H02N), C02D(H02O,H02P,H02Q), C02E(H02R,H02S,H02T), C02H(H02W,H02X,H02Y),
 C02O(H2AA,H,HA), C02T(H6AA,HE,HF), C02V(H8AA,HG,HH), C02W(H9AA,HI,HJ),
 C030(H03A,H03B,H03C), C034(H03F,H03G,H03H), C035(H03I,H03J,H03K), C036(H03L,
 H03M,H03N), C038(H03O,H03P,H03Q), C039(H03R,H03S,H03T), C03F(H03U,H03V,H03W)
;
_shelx_res_checksum              765
_shelx_hkl_checksum              1564
_shelx_fab_checksum              15175
_olex2_submission_special_instructions 'No special instructions were received'