Anion-Dependent Self-Assembly of Silver(I) and Diaminotriazines to Coordination Polymers: Non-Covalent Bonds and Role Interchange between Silver and Hydrogen Bonds
Blanca R. Manzano; Félix A. Jalón; M. Laura Soriano; M. Carmen Carrión; M. Pilar Carranza; Kurt Mereiter; Ana M. Rodríguez; Antonio de la Hoz; Ana Sánchez-Migallón; Inorganic Chemistry 47 (2008) 8957–8971; doi:10.1021/ic800997d

data_4306082
_publ_contact_author
;
Blanca R. Manzano
Departamento de Qu\'imica In\'organica, Org\'anica y Bioqu\'imica
Facultad de Qu\'imicas
Universidad Castilla La Mancha
13071-Ciudad Real 
Spain
;
_publ_contact_author_email       Blanca.Manzano@uclm.es
_publ_contact_author_fax         '+34 926 295318'
_publ_contact_author_phone       '+34 926 295300'
_publ_section_title
;
Anion-Dependent Self-Assembly of Silver(I) and Diaminotriazines to
Coordination Polymers: Non-Covalent Bonds and Role Interchange between
Silver and Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8957
_journal_page_last               8971
_journal_paper_doi               10.1021/ic800997d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C10 H9 Ag F3 N5 O3 S'
_chemical_formula_sum            'C10 H9 Ag F3 N5 O3 S'
_chemical_formula_weight         444.15
_chemical_name_common            '[Ag(Phdat)](CF3SO3)'
_chemical_name_systematic
; 
6-Phenyl-[1,3,5]triazine-2,4-diamine silver(I) triflate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.569(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.148(10)
_cell_length_b                   7.283(4)
_cell_length_c                   19.986(10)
_cell_measurement_reflns_used    1192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.97
_cell_volume                     2950(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26580
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+19.9733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                4332
_reflns_number_total             5690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800997d_si_001_3.cif
_cod_data_source_block           compd3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2951(2)
_cod_database_code               4306082