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_4081427
_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            'C212 H172 Ag24 F24 N24 O28 S18'
_chemical_formula_weight         7125.70
_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                 95.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.7457(12)
_cell_length_b                   16.6712(17)
_cell_length_c                   27.970(3)
_cell_measurement_temperature    296(2)
_cell_volume                     5915.7(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            60543
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.180
_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    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         10396
_refine_ls_number_restraints     662
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0912P)^2^+43.4976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                9073
_reflns_number_total             10396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400706d_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5915.6(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4081427