Structure Diversity of C2@AgnCages Consolidated by Heteroaromatic N-Donor Ligands in Silver Ethynediide Complexes
Hu, Ting; Mak, Thomas C. W.; Crystal Growth & Design 13 (2013) 4957–; doi:10.1021/cg401150t

data_4510793
_publ_section_title
;
 Structure Diversity of C2@AgnCages Consolidated by Heteroaromatic N-Donor
 Ligands in Silver Ethynediide Complexes
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4957
_journal_paper_doi               10.1021/cg401150t
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C46 H29 Ag9 F36 N4 O28'
_chemical_formula_weight         2740.56
_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                79.380(2)
_cell_angle_beta                 70.681(2)
_cell_angle_gamma                62.2680(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9921(13)
_cell_length_b                   15.8366(14)
_cell_length_c                   18.8532(16)
_cell_measurement_reflns_used    67512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.563
_cell_measurement_theta_min      2.215
_cell_volume                     3736.5(6)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66161
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00224(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         17672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0721P)^2^+4.1436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                12889
_reflns_number_total             17672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401150t_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510793