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_4309325
_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
;
?
;
_chemical_formula_moiety         '(Ag 1+), (PF6 1-), (C12H11N3O)2'
_chemical_formula_sum            'C24 H22 Ag F6 N6 O2 P'
_chemical_formula_weight         679.31
_chemical_name_systematic
;
1-Phenyl-3-pyridin-4-yl-urea silver-hexafluorophosphate complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.30(1)
_cell_angle_beta                 90.75(1)
_cell_angle_gamma                89.69(1)
_cell_formula_units_Z            2
_cell_length_a                   9.587(1)
_cell_length_b                   11.701(1)
_cell_length_c                   12.076(1)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    173
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1278.4(2)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23558
_diffrn_reflns_theta_max         32.19
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            ' grey '
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             678.338
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9019
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8076
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000413
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Tukey and Prince
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 368. 287. 88.7
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.1186
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2794
_reflns_number_total             14350
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            ic050278ysi20050222_065340.cif
_cod_data_source_block           '[1Ag]Pf6'
_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 2.4.1 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 -1 '
_cod_original_formula_sum        ' C24 H22 Ag1 F6 N6 O2 P1 '
_cod_database_code               4309325