High-Nuclearity Silver Clusters Templated by Carbonates Generated from Atmospheric Carbon Dioxide Fixation
Shu-Dan Bian; Jian-Hua Jia; Quan-Ming Wang; Journal of the American Chemical Society 131 (2009) 3422–3423; doi:10.1021/ja8087696

data_4104014
_publ_section_title
;
 High-Nuclearity Silver Clusters Templated by Carbonates Generated from
 Atmospheric Carbon Dioxide Fixation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3422
_journal_page_last               3423
_journal_paper_doi               10.1021/ja8087696
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C98 H148 Ag19 B F4 O4'
_chemical_formula_weight         3526.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7271(4)
_cell_length_b                   15.8981(2)
_cell_length_c                   34.0433(5)
_cell_measurement_temperature    173(2)
_cell_volume                     11741.4(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1443
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            77351
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.6340
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             6808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.032
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         31322
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                13604
_reflns_number_total             31322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8087696_si_002_2.cif
_cod_data_source_block           p
_cod_database_code               4104014