(4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate
Hao, Lujiang; Zhang, Xiaofei; Chen, Jiangkui; Acta Crystallographica Section E 66 (2010) m740–m741; doi:10.1107/S1600536810020520

data_2226460
_publ_section_title
;
 (4-Aminobenzenesulfonato)heptaaquagadolinium(III)
 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate
;
_journal_coeditor_code           HB5454
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m740
_journal_page_last               m741
_journal_paper_doi               10.1107/S1600536810020520
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Gd (C6 H6 O3 S) (H2 O)7] (C6 H6 O3 S) (N O3), 4C10 H8 N2, 2H2 O'
_chemical_formula_moiety
'C6 H20 Gd O10 S 2+, C6 H6 O3 S -, N O3 -, 4(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C52 H62 Gd N11 O18 S2'
_chemical_formula_weight         1350.50
_chemical_name_systematic
;
(4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate
nitrate 4,4'-bipyridyl tetrasolvate dihydrate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                   33.529(2)
_cell_length_b                   23.3375(10)
_cell_length_c                   15.2046(10)
_cell_measurement_reflns_used    10477
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.42
_cell_volume                     11897.3(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.528
_refine_ls_abs_structure_details 'Flack (1983), 5009 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0020(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0440P)^2^+12.9607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                8881
_reflns_number_total             10477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5454.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2226460
_cod_database_fobs_code          2226460