(2-Amino-3,5-dimethylbenzenesulfonato-κ<i>N</i>)bis(3-methylisoquinoline-κ<i>N</i>)silver(I)
Li, Yu-Jie; Shangguan, Shao-Ping; Dong, Xian-Wu; Acta Crystallographica Section E 63 (2007) m1806–m1806; doi:10.1107/S1600536807025275

data_2214214
_publ_section_title
(2-Amino-3,5-dimethylbenzenesulfonato-\k<i>N</i>)bis(3-methylisoquinoline-\k<i>N</i>)silver(I)
_journal_coeditor_code           HB2426
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1806
_journal_page_last               m1806
_journal_paper_doi               10.1107/S1600536807025275
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C8 H10 N O3 S) (C10 H9 N)2]'
_chemical_formula_moiety         'C28 H28 Ag N3 O3 S'
_chemical_formula_sum            'C28 H28 Ag N3 O3 S'
_chemical_formula_weight         594.47
_chemical_name_systematic
;
(2-Amino-3,5-dimethylbenzenesulfonato-\kN)bis(3-methylisoquinoline-
\kN)silver(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.910(2)
_cell_length_b                   11.199(2)
_cell_length_c                   19.507(4)
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     2600.2(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       \w
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20026
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                2764
_reflns_number_total             5336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2426.cif
_cod_data_source_block           I
_cod_original_cell_volume        2600.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214214