Two sodium(I) coordination polymers constructed by the V-shaped ligands 2,2'-[isopropylidenebis(1,4-phenyleneoxy)]diacetic acid and 2,2'-[sulfonylbis(1,4-phenyleneoxy)]diacetic acid
Huang, Qiu-Ying; Liu, Chun-Li; Zhou, Zi-Peng; Acta Crystallographica Section C 69 (2013) 1322–1327; doi:10.1107/S0108270113026450

data_2019251
_publ_section_title
;
 Two sodium(I) coordination polymers constructed by the V-shaped ligands
 2,2'-[isopropylidenebis(1,4-phenyleneoxy)]diacetic acid and
 2,2'-[sulfonylbis(1,4-phenyleneoxy)]diacetic acid
;
_journal_coeditor_code           OV3036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1327
_journal_paper_doi               10.1107/S0108270113026450
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na4 (C16 H14 O8)2 (H2 O)8]'
_chemical_formula_sum            'C16 H20 Na2 O12 S'
_chemical_formula_weight         964.72
_chemical_name_systematic
Poly[hexa-\m-aqua-diaquabis{\m~3~-2,2'-[sulfonylbis(1,4-phenyleneoxy)]diacetato}tetrasodium(I)]
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.4920(10)
_cell_angle_beta                 87.242(2)
_cell_angle_gamma                86.712(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0980(13)
_cell_length_b                   8.3820(14)
_cell_length_c                   15.291(2)
_cell_measurement_reflns_used    1238
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.51
_cell_volume                     1002.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (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      295
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5357
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.966
_refine_ls_abs_structure_details 'Flack (1983), with 723 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.11(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.4471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3543
_reflns_number_total             4239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3036.cif
_cod_data_source_block           II
_cod_database_code               2019251