Supramolecuar Motifs in s-Block Metal-Bound Sulfonated Monoazo Dyes: The Case of Orange G
Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; Whyte, Lynda; Inorganic Chemistry 45 (2006) 2965–2971; doi:10.1021/ic0520115

data_4331999
_publ_section_title
;
 Supramolecuar Motifs in s-Block Metal-Bound Sulfonated Monoazo
 Dyes:&#x00A0; The Case of Orange G
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2965
_journal_page_last               2971
_journal_paper_doi               10.1021/ic0520115
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H20 Ag2 N2 O12 S2'
_chemical_formula_weight         712.20
_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                106.435(1)
_cell_angle_beta                 102.805(1)
_cell_angle_gamma                108.338(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8702(9)
_cell_length_b                   10.6780(8)
_cell_length_c                   13.2722(9)
_cell_measurement_temperature    150(2)
_cell_volume                     1075.81(15)
_computing_data_collection       'Bruker software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'narrow frames'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Station 16.2, Daresbury SRS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84660
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7487
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         4.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.0075(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0911P)^2^+1.5132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4071
_reflns_number_total             4262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0520115sup1.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331999