Di-μ-aqua-bis{diaqua[μ-4-({4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)benzenesulfonato]sodium(I)}
Zhang, Mei; Sun, Fu-Yu; Zhao, Gui-Zhe; Liu, Ya-Qing; Acta Crystallographica Section E 68 (2012) m847–m848; doi:10.1107/S1600536812023732

data_2235265
_publ_section_title
;
 Di-\m-aqua-bis{diaqua[\m-4-({4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)benzenesulfonato]sodium(I)}
;
_journal_coeditor_code           TK5096
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m847
_journal_page_last               m848
_journal_paper_doi               10.1107/S1600536812023732
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na2 (C13 H15 Cl N5 O5 S)2 (H2 O)6]'
_chemical_formula_moiety         'C26 H42 Cl2 N10 Na2 O16 S2'
_chemical_formula_sum            'C26 H42 Cl2 N10 Na2 O16 S2'
_chemical_formula_weight         931.72
_chemical_name_systematic
;
Di-\m-aqua-bis{diaqua[\m-4-({4-[bis(2-hydroxyethyl)amino]-6-
chloro-1,3,5-triazin-2-yl}amino)benzenesulfonato]sodium(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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.348(2)
_cell_angle_beta                 93.363(4)
_cell_angle_gamma                102.410(7)
_cell_formula_units_Z            1
_cell_length_a                   7.5628(7)
_cell_length_b                   8.6274(8)
_cell_length_c                   15.532(2)
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.4
_cell_volume                     977.72(18)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Molecular Structure Corporation & Rigaku, 2005)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                1459
_reflns_number_total             3418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5096.cif
_cod_data_source_block           I
_cod_original_cell_volume        977.75(18)
_cod_database_code               2235265
_cod_database_fobs_code          2235265