Chromophore containing bipyridyl ligands. Part 1: supramolecular solid-state structure of Ag(i) complexes
Kennedy, Alan R.; Brown, Karen G.; Graham, Duncan; Kirkhouse, Jennifer B.; Kittner, Madeleine; Major, Claire; McHugh, Callum J.; Murdoch, Paul; Smith, W. Ewen; New Journal of Chemistry 29 (2005) 826–; doi:10.1039/b500698h

data_7050094
_publ_section_title
;
 Chromophore containing bipyridyl ligands. Part 1: supramolecular
 solid-state structure of Ag(i) complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              826
_journal_paper_doi               10.1039/b500698h
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C17.5 H17.5 Ag Cl N5 O4'
_chemical_formula_weight         505.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.474(2)
_cell_angle_beta                 88.167(2)
_cell_angle_gamma                77.080(1)
_cell_formula_units_Z            4
_cell_length_a                   10.4948(3)
_cell_length_b                   13.9768(4)
_cell_length_c                   14.3519(4)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1846.64(10)
_computing_data_collection       'Denzox and Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15793
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  1.026
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'denzox and scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+4.8113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                5505
_reflns_number_total             8459
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b500698h.txt
_cod_data_source_block           p4ab
_cod_original_cell_volume        1846.64(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.5 H17.5 Ag1 Cl1 N5 O4'
_cod_database_code               7050094