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_2105767
_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 +), (C12 H12 2-), 5(C2 F3 O2 -), 5(C2 H6 S O)
;
_chemical_formula_sum            'C32 H42 Ag7 F15 O15 S5'
_chemical_formula_weight         1867.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.8020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8567(17)
_cell_length_b                   21.007(2)
_cell_length_c                   16.044(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5323.6(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19165
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         2.412
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.3976
_exptl_absorpt_correction_T_min  0.3322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.381
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0867P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                5135
_reflns_number_total             6449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5014sup1.cif
_cod_data_source_block           III
_cod_database_code               2105767
_cod_database_fobs_code          2105767
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.398