Silver‒Organic Frameworks Containing Ethynediide or Ethynide with Ancillary Oligo-α-sulfanylpyrazinyl and Dimethylsulfoxide Ligands
Wen, Li-Li; Wang, Han; Wan, Chong-Qing; Mak, Thomas C. W.; Organometallics 32 (2013) 5144–; doi:10.1021/om400706d

data_4081425
_publ_section_title
;
 Silver--Organic Frameworks Containing Ethynediide or Ethynide with
 Ancillary Oligo-\a-sulfanylpyrazinyl and Dimethylsulfoxide Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5144
_journal_paper_doi               10.1021/om400706d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C55 H57.5 Ag15 F33 N5 O30.2 S10'
_chemical_formula_weight         3838.31
_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                96.232(2)
_cell_angle_beta                 94.909(3)
_cell_angle_gamma                110.381(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0905(12)
_cell_length_b                   16.1932(13)
_cell_length_c                   24.018(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5061.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91937
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3653
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         19891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                15923
_reflns_number_total             19891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400706d_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5061.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55 H57.50 Ag15 F33 N5 O30.20 S10'
_cod_database_code               4081425