Unexpected 1D self-assembly of carbonate-templated sandwich-like macrocycle-based Ag20S10luminescent nanoclusters
Zhou, Kun; Qin, Chao; Wang, Xin-Long; Shao, Kui-Zhan; Yan, Li-Kai; Su, Zhong-Min; CrystEngComm 16 (2014) 7860–; doi:10.1039/C4CE00867G

data_7216555
_publ_section_title
;
 Unexpected 1D self-assembly of carbonate-templated sandwich-like
 macrocycle-based Ag20S10luminescent nanoclusters
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              7860
_journal_paper_doi               10.1039/C4CE00867G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C63 H132 Ag20 N2 O23 S10'
_chemical_formula_weight         3763.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.605(5)
_cell_angle_beta                 82.355(5)
_cell_angle_gamma                65.089(5)
_cell_formula_units_Z            1
_cell_length_a                   12.947(5)
_cell_length_b                   15.169(5)
_cell_length_c                   15.922(5)
_cell_measurement_reflns_used    15130
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.59
_cell_volume                     2620.7(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_T_max  0.4548
_exptl_absorpt_correction_T_min  0.4307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                5443
_reflns_number_total             9186
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00867g2.cif
_cod_data_source_block           aaa
_cod_depositor_comments          'Adding full bibliography for 7216555.cif.'
_cod_database_code               7216555