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

data_7116389
_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         'C98 H167 Ag12 N12 O0.50 P6 Si6'
_chemical_formula_sum            'C98 H167 Ag12 N12 O0.5 P6 Si6'
_chemical_formula_weight         3170.23
_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_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.206(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.889(8)
_cell_length_b                   18.207(12)
_cell_length_c                   23.994(15)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      2.33
_cell_volume                     6913(7)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHAKAL
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.903
_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  0.0616
_diffrn_reflns_av_unetI/netI     0.1249
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64639
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.707
_diffrn_reflns_theta_min         2.394
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       plate
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         22050
_refine_ls_number_restraints     821
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+10.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                14645
_reflns_number_total             22050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06560c2.cif
_cod_data_source_block           b14026
_cod_original_formula_sum        'C98 H167 Ag12 N12 O0.50 P6 Si6'
_cod_database_code               7116389
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2014/6