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_7050095
_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            'C10 H8 Ag N5 O3'
_chemical_formula_weight         354.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.683(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   25.0213(5)
_cell_length_b                   9.3011(2)
_cell_length_c                   15.9564(4)
_cell_measurement_reflns_used    4372
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.35
_cell_volume                     3496.49(14)
_computing_cell_refinement       'Denzo and Collect'
_computing_data_collection       'Denzo and Collect'
_computing_data_reduction        'above + Denzox & Sortav'
_computing_publication_material  SHELXL-77
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans to fill Ewald sphere'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13990
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0148P)^2^+11.4772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3473
_reflns_number_total             4183
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b500698h.txt
_cod_data_source_block           sortav
_cod_original_cell_volume        3496.49(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C10 H8 Ag1 N5 O3'
_cod_database_code               7050095