Silver(I) Coordination Polymers Containing Heteroditopic Ureidopyridine Ligands: The Role of Ligand Isomerism, Hydrogen Bonding, and Stacking Interactions
Pascal Blondeau; Arie van der Lee; Mihail Barboiu; Inorganic Chemistry 44 (2005) 5649–5653; doi:10.1021/ic050278y

data_4309326
_publ_contact_author_address
;
IEM-UMII, cc047, 34095 Montpellier Cedex 5, France
;
_publ_contact_author_email       barboiu@iemm.univ-montp2.fr
_publ_contact_author_name        'M. Barboiu'
_publ_section_title
;
Silver(I) Coordination Polymers Containing Heteroditopic Ureidopyridine
Ligands: The Role of Ligand Isomerism, Hydrogen Bonding, and Stacking
Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5649
_journal_page_last               5653
_journal_paper_doi               10.1021/ic050278y
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         '(Ag 1+), (PF6 1-), (C12H11N3O)2 (C2H3N)'
_chemical_formula_sum            'C26 H25 Ag F6 N7 O2 P'
_chemical_formula_weight         720.36
_chemical_name_systematic
;
1-Phenyl-3-pyridin-3-yl-urea silver-hexafluorophosphate complex
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.907(1)
_cell_length_b                   20.387(2)
_cell_length_c                   13.286(2)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    173
_cell_measurement_theta_max      17.21
_cell_measurement_theta_min      1.81
_cell_volume                     2837.1(6)
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 17
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1400
_diffrn_reflns_av_sigmaI/netI    0.746
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53888
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' transparant     '
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' prism           '
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.570
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         716
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1171
_refine_ls_shift/su_max          1.282
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Tukey and Prince
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                716
_reflns_number_total             9604
_reflns_threshold_expression     >2.00\s(i)
_cod_data_source_file            ic050278ysi20050222_065358.cif
_cod_data_source_block           '[2Ag]PF6'
_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 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H25 Ag1 F6 N7 O2 P1 '
_cod_database_code               4309326