N-Heterocyclic carbene stabilized Ag-P nanoclusters
Bahareh Khalili Najafabadi; John F. Corrigan; Chem.Commun. 51 (2015) 665–; doi:10.1039/C4cc06560C

data_7116390
_publ_section_title
;
 N-Heterocyclic carbene stabilized Ag-P nanoclusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              665
_journal_paper_doi               10.1039/C4cc06560C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C134 H234 Ag26 N16 P12 Si10, 1.4(C5 H12)'
_chemical_formula_sum            'C141 H250.8 Ag26 N16 P12 Si10'
_chemical_formula_weight         5627.52
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                95.465(12)
_cell_angle_beta                 91.603(9)
_cell_angle_gamma                90.317(19)
_cell_formula_units_Z            2
_cell_length_a                   17.285(4)
_cell_length_b                   20.433(5)
_cell_length_c                   29.512(8)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.54
_cell_volume                     10371(4)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            128323
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.778
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       plate
_exptl_crystal_F_000             5502
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.185
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1940
_refine_ls_number_reflns         35023
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0545P)^2^+25.1214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20583
_reflns_number_total             35023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06560c2.cif
_cod_data_source_block           b13021_2
_cod_original_formula_sum        'C141 H250.80 Ag26 N16 P12 Si10'
_cod_database_code               7116390
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-3