Highly pyramidalised heteroaromatic nitrogens in discrete multinuclear silver(i) complexes assembled from bis- and tris-(diallylamino)azines
Kelemu, Solomon W.; Steel, Peter J.; CrystEngComm 15 (2013) 9072–; doi:10.1039/c3ce41708e

data_7211266
_publ_section_title
;
 Highly pyramidalised heteroaromatic nitrogens in discrete multinuclear
 silver(i) complexes assembled from bis- and tris-(diallylamino)azines
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9072
_journal_paper_doi               10.1039/c3ce41708e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C17 H20 Ag2 Cl F6 N5 O6 S2'
_chemical_formula_sum            'C17 H20 Ag2 Cl F6 N5 O6 S2'
_chemical_formula_weight         819.69
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   41.519(6)
_cell_length_b                   41.519(6)
_cell_length_c                   9.1478(18)
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      73.4614
_cell_measurement_theta_min      3.6848
_cell_volume                     13657(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13776
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.29076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7236
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.927
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+74.6638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4740
_reflns_number_total             5354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41708e.txt
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7211266