Combination of weak covalent, hydrogen bonding, and Ag⋯π interactions in the formation of a 3D porous network Ag(pypd)2(ClO4)·CH2Cl2 by the ambidentate ligand 1-(4'-pyridyl)pyridin-4-one
Goodgame, David M. L.; Grachvogel, David A.; Williams, David J.; Journal of the Chemical Society, Dalton Transactions  (2002) 2259–; doi:10.1039/b202938n

data_7011689
_publ_section_title
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 Combination of weak covalent, hydrogen bonding, and Ag&#x22EF;\p
 interactions in the formation of a 3D porous network
 Ag(pypd)2(ClO4)&#x00B7;CH2Cl2 by the ambidentate ligand
 1-(4'-pyridyl)pyridin-4-one
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2259
_journal_paper_doi               10.1039/b202938n
_journal_year                    2002
_chemical_formula_moiety
'Ag(pypd)2 (ClO4)  [pypd = 1-(4'-pyridyl)pyridin-4-one]'
_chemical_formula_structural     'Ag(pypd)2 (ClO4) . CH2Cl2'
_chemical_formula_sum            'C21 H18 Ag Cl3 N4 O6'
_chemical_formula_weight         636.61
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           shelxl
_cell_angle_alpha                90.00
_cell_angle_beta                 92.937(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8703(9)
_cell_length_b                   19.2390(14)
_cell_length_c                   8.4894(7)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.94
_cell_volume                     2425.5(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'siemens xscans'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'siemens p4'
_diffrn_measurement_method       '\w 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4568
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        7.06
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.5883
_exptl_absorpt_correction_T_min  0.5112
_exptl_absorpt_correction_type   ellipsoidal
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1400
_refine_ls_wR_factor_obs         0.1190
_reflns_number_observed          2778
_reflns_number_total             4257
_reflns_observed_criterion       >2sigma(i)
_cod_data_source_file            b202938n.txt
_cod_data_source_block           DJW9806
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011689