Poly[tris{μ~2~-4-[4-(dimethylamino)phenyldiazenyl]benzenesulfonato}tridioxanetrisodium(I)]
Sato, Kazuyuki; Shibata, Hiroki; Mizuguchi, Jin; Acta Crystallographica Section E 64 (2008) m586–m587; doi:10.1107/S1600536808008015

data_2217951
_publ_section_title
Poly[tris{\m~2~-4-[4-(dimethylamino)phenyldiazenyl]benzenesulfonato}tridioxanetrisodium(I)]
_journal_coeditor_code           IS2280
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m586
_journal_page_last               m587
_journal_paper_doi               10.1107/S1600536808008015
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na3 (C14 H14 N3 O3 S)3 (C4 H8 O2)3]'
_chemical_formula_sum            'C18 H22 N3 Na O5 S'
_chemical_formula_weight         415.45
_chemical_name_systematic
;
Poly[tris{\m~2~-4-[4-
(dimethylamino)phenyldiazenyl]benzenesulfonato}tridioxanetrisodium(I)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   8.4471(6)
_cell_length_b                   15.5153(10)
_cell_length_c                   44.488(3)
_cell_measurement_reflns_used    37788
_cell_measurement_temperature    93.0(10)
_cell_measurement_theta_max      69.5
_cell_measurement_theta_min      3.0
_cell_volume                     5830.6(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC & Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            47815
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details 'Flack (1983), 4457 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                6459
_reflns_number_total             10385
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2280.cif
_cod_data_source_block           I
_cod_database_code               2217951
_cod_database_fobs_code          2217951