Crystallization of a Supramolecular Coassembly of an Atomically Precise Nanoparticle with a Crown Ether
Chakraborty, Papri; Nag, Abhijit; Sugi, Korath Shivan; Ahuja, Tripti; Varghese, Babu; Pradeep, Thalappil; ACS Materials Letters  (2019) 534–; doi:10.1021/acsmaterialslett.9b00352

data_4515203
_publ_section_title
;
 Crystallization of a Supramolecular Coassembly of an Atomically Precise
 Nanoparticle with a Crown Ether
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              534
_journal_paper_doi               10.1021/acsmaterialslett.9b00352
_journal_year                    2019
_chemical_formula_moiety
;
 0.76508(C204 H186 Ag29 Na3 O21 P4 S24) +
 0.23492(C150 H141 Ag29 Na3 O21 P1 S24) + 1.5(C H4 O)'
;
_chemical_formula_sum            'C192.63 H181.27 Ag29 Na3 O22.5 P3.29 S24'
_chemical_formula_weight         6924.53
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.424(5)
_cell_length_b                   27.424(5)
_cell_length_c                   57.155(10)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.4
_cell_volume                     37226(12)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex3 CMOS diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            139409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.061
_diffrn_reflns_theta_min         2.971
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             20078
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.738
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         16328
_refine_ls_number_restraints     1264
_refine_ls_restrained_S_all      1.371
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9156
_reflns_number_total             16328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz9b00352_si_002.cif
_cod_data_source_block           Ag29DB18C6
_cod_original_cell_volume        37225(14)
_cod_original_formula_sum        'C192.63 H181.27 Ag29 Na3 O22.50 P3.29 S24'
_cod_database_code               4515203
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              59535
_shelx_hkl_checksum              76820