Organosilver(I) framework assembly with trifluoroacetate and enediyne-functionalized alicycles
Hau, Sam C. K.; Tam, Dennis Y. S.; Mak, Thomas C. W.; Acta Crystallographica Section B 70 (2014) 37–46; doi:10.1107/S2052520614000171

data_2105768
_publ_section_title
;
 Organosilver(I) framework assembly with trifluoroacetate and
 enediyne-functionalized alicycles
;
_journal_coeditor_code           BI5014
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               46
_journal_paper_doi               10.1107/S2052520614000171
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety
;
 7(Ag +), (C13 H14 2-), 5(C2 F3 O2 -), 4(C2 H6 S O)
;
_chemical_formula_sum            'C31 H38 Ag7 F15 O14 S4'
_chemical_formula_weight         1802.94
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                110.194(2)
_cell_angle_beta                 106.492(2)
_cell_angle_gamma                104.003(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4350(15)
_cell_length_b                   13.8806(15)
_cell_length_c                   16.3609(18)
_cell_measurement_temperature    173(2)
_cell_volume                     2542.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_T_max  0.3885
_exptl_absorpt_correction_T_min  0.3235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         3.888
_refine_diff_density_min         -1.655
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.71(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         16780
_refine_ls_number_restraints     615
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+44.0080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                15708
_reflns_number_total             16780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5014sup1.cif
_cod_data_source_block           IV
_cod_database_code               2105768
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.388