Silver(i) supramolecular complexes generated from polydentate ligands containing cyano and pyridyl groups
Yeh, Chun-Wei; Chang, Wen-Jung; Suen, Maw-Cherng; Jou, Chi-Hsiung; Wang, Ju-Chun; New Journal of Chemistry 36 (2012) 2520–; doi:10.1039/c2nj40399d

data_7052947
_publ_section_title
;
 Silver(i) supramolecular complexes generated from polydentate ligands
 containing cyano and pyridyl groups
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2520
_journal_paper_doi               10.1039/c2nj40399d
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C28 H24.5 Ag N8 O2 S0.5'
_chemical_formula_weight         628.96
_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                99.183(2)
_cell_angle_beta                 101.952(2)
_cell_angle_gamma                91.228(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9090(11)
_cell_length_b                   11.0665(14)
_cell_length_c                   14.3207(17)
_cell_measurement_temperature    294(2)
_cell_volume                     1361.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2121
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7734
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             639
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.868
_refine_diff_density_min         -3.512
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1744P)^2^+7.9686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2666
_refine_ls_wR_factor_ref         0.3360
_reflns_number_gt                3903
_reflns_number_total             5273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40399d.txt
_cod_data_source_block           4
_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H24.50 Ag N8 O2 S0.50'
_cod_database_code               7052947