A novel (4,6)-connected double-layered Ba^II^ coordination polymer based on the flexible tricarboxylate ligand 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid
Lu, Qingxiang; Wang, Daqi; Wang, Suna; Acta Crystallographica Section C 66 (2010) m351–m354; doi:10.1107/S0108270110042496

data_2017822
_publ_section_title
;
 A novel (4,6)-connected double-layered Ba^II^ coordination polymer based
 on the flexible tricarboxylate ligand
 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid
;
_journal_coeditor_code           GA3159
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m351
_journal_page_last               m354
_journal_paper_doi               10.1107/S0108270110042496
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ba (C9 H8 N3 O6 S3)2 (H2 O)3] , H2 O'
_chemical_formula_moiety         'C18 H22 Ba N6 O15 S6, H2 O'
_chemical_formula_sum            'C18 H24 Ba N6 O16 S6'
_chemical_formula_weight         910.13
_chemical_name_systematic
;
poly[[triaqua{\m~4~-2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-\
ylsulfanyl]acetato}{\m~2~-2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-\
2-ylsulfanyl]acetato}barium(II)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.794(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0121(15)
_cell_length_b                   31.327(4)
_cell_length_c                   8.8522(11)
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.21
_cell_volume                     3134.3(7)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15959
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.6690
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0333
_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          0.0475
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                4342
_reflns_number_total             6052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017822
_cod_database_fobs_code          2017822