(2-Amino-5-chlorobenzenesulfonato-κ<i>O</i>)bis(3-methylisoquinoline-κ<i>N</i>)silver(I)
Liu, Qiang; Feng, Li; Li, Yu-Jie; Dong, Xian-Wu; Acta Crystallographica Section E 66 (2010) m415–; doi:10.1107/S1600536810009220

data_2225749
_publ_section_title
;
 (2-Amino-5-chlorobenzenesulfonato-\k<i>O</i>)bis(3-methylisoquinoline-\k<i>N</i>)silver(I)
;
_journal_coeditor_code           ZQ2031
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m415
_journal_paper_doi               10.1107/S1600536810009220
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C6 H5 Cl N O3 S) (C10 H9 N)2]'
_chemical_formula_moiety         'C26 H23 Ag Cl N3 O3 S'
_chemical_formula_sum            'C26 H23 Ag Cl N3 O3 S'
_chemical_formula_weight         600.68
_chemical_melting_point          ?
_chemical_name_systematic
;
(2-Amino-5-chlorobenzenesulfonato-\k<i>O</i>)bis(3-methylisoquinoline-
\k<i>N</i>)silver(I)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.184(2)
_cell_length_b                   14.7095(10)
_cell_length_c                   15.6602(10)
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.5
_cell_volume                     4879.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1833
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13070
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.671
_refine_ls_abs_structure_details 'Flack (1983), 3745 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8349
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                3592
_reflns_number_total             8349
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2225749
_cod_database_fobs_code          2225749