(6-Aminonaphthalene-1-sulfonato-κ<i>O</i>)bis(3-methylisoquinoline-κ<i>N</i>)silver(I)
Wang, Xiu-Yan; Ma, Chao-Hong; Gao, Qian-Qian; Lu, Shu-Qin; Dong, Xian-Wu; Acta Crystallographica Section E 63 (2007) m2361–m2361; doi:10.1107/S1600536807039955

data_2215132
_publ_section_title
(6-Aminonaphthalene-1-sulfonato-\k<i>O</i>)bis(3-methylisoquinoline-\k<i>N</i>)silver(I)
_journal_coeditor_code           HB2506
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2361
_journal_page_last               m2361
_journal_paper_doi               10.1107/S1600536807039955
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C10 H8 N O3 S) (C10 H9 N)2]'
_chemical_formula_moiety         'C30 H26 Ag N3 O3 S '
_chemical_formula_sum            'C30 H26 Ag N3 O3 S'
_chemical_formula_weight         616.47
_chemical_name_systematic
;
(6-Aminonaphthalene-1-sulfonato-\kO)bis(3-methylisoquinoline-\kN)silver(I)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.108(11)
_cell_angle_beta                 86.653(11)
_cell_angle_gamma                84.143(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8810(14)
_cell_length_b                   10.2220(17)
_cell_length_c                   13.256(2)
_cell_measurement_reflns_used    5933
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.0
_cell_volume                     1311.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_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_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1796
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0482
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2404
_reflns_number_total             5933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2506.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2215132
_cod_database_fobs_code          2215132