First Examples of a Modulated Bridging μ2-1:2κ N-Triazine in Double Helical Silver Compounds. Experimental and Theoretical Evidence
M. Pilar Carranza; Blanca R. Manzano; Félix A. Jalón; Ana M. Rodríguez; Lucía Santos; Miquel Moreno; Inorganic Chemistry 49 (2010) 3828–3835; doi:10.1021/ic902563d

data_4315384
_publ_contact_author
;                                                                               
     'Manzano, Blanca.'                                     
      Departamento de Quimica Inorganica, Organica y Bioquimica
      Campus Universitario
      Universidad de Castilla-La Mancha
      13071-Ciudad Real
      Spain
;
_publ_contact_author_email       blanca.manzano@uclm.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 First Examples of a Modulated Bridging \m2-1:2\k N-Triazine in Double
 Helical Silver Compounds. Experimental and Theoretical Evidence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3828
_journal_page_last               3835
_journal_paper_doi               10.1021/ic902563d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H34 Ag2 F12 N14 O2 P2'
_chemical_formula_sum            'C28 H34 Ag2 F12 N14 O2 P2'
_chemical_formula_weight         1104.37
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.377(4)
_cell_length_b                   15.457(3)
_cell_length_c                   23.839(4)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15.187
_cell_measurement_theta_min      2.317
_cell_volume                     7877(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_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, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.1209
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                3393
_reflns_number_total             6939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902563d_si_002_2.cif
_cod_data_source_block           4b
_cod_original_cell_volume        7877(2)
_cod_database_code               4315384