Designed synthesis of a metal cluster-pillared coordination cage
Xin He; Cai-Yan Gao; Liang Zhao; Mei-Xiang Wang; Chem.Commun. 48 (2012) 10877–; doi:10.1039/c2cc36250c

data_7108530
_publ_section_title
;
 Designed synthesis of a metal cluster-pillared coordination cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              10877
_journal_paper_doi               10.1039/c2cc36250c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C291.5 H269 Ag20.5 Cl2 F43.5 N84 O48 S14.5'
_chemical_formula_weight         9290.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.365(7)
_cell_length_b                   21.793(4)
_cell_length_c                   50.072(10)
_cell_measurement_reflns_used    79334
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3474
_cell_measurement_theta_min      0.9222
_cell_volume                     37944(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            197711
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             18444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4216
_refine_ls_number_reflns         66649
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1492P)^2^+130.1220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2820
_reflns_number_gt                43874
_reflns_number_total             66649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36250c.txt
_cod_data_source_block           Complex2
_cod_original_cell_volume        37943(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum
'C291.50 H269 Ag20.50 Cl2 F43.50 N84 O48 S14.50'
_cod_database_code               7108530