Polymeric structure of disodium <i>p</i>-terphenyl-4,4''-disulfonate [Na~2~(O~3~S-C~6~H~4~-C~6~H~4~-C~6~H~4~-SO~3~]
Albat, Martin; Stock, Norbert; IUCrData 1 (2016) x160039–; doi:10.1107/S2414314616000390

data_1542482
_publ_section_title
;
 Polymeric structure of disodium <i>p</i>-terphenyl-4,4''-disulfonate
 [Na~2~(O~3~S-C~6~H~4~-C~6~H~4~-C~6~H~4~-SO~3~]
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160039
_journal_paper_doi               10.1107/S2414314616000390
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '2Na +, C18 H12 O6 S2 2-'
_chemical_formula_moiety         '2(Na +), C18 H12 O6 S2 2-'
_chemical_formula_sum            'C18 H12 Na2 O6 S2'
_chemical_formula_weight         434.38
_chemical_name_systematic
;
Disodium <i>p</i>-terphenyl-4,4''-disulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.662(4)
_cell_length_b                   8.2854(17)
_cell_length_c                   5.9719(12)
_cell_measurement_reflns_used    8528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     873.7(3)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2014/7</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED; Stoe, 2008)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1076
_reflns_number_total             1958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542482.cif.'
_cod_database_code               1542482
_cod_database_fobs_code          1542482
_shelx_hkl_checksum              4081
_shelx_res_checksum              19163