Poly[μ~2~-aqua-diaqua(μ~8~-3-nitrobenzene-1,2-dicarboxylato)(μ~6~-3-nitrobenzene-1,2-dicarboxylato)tetrasodium]
Shuai, Qi; Di, You-Ying; Li, Ze-Bo; Li, Lei; He, Dong-Hua; Acta Crystallographica Section E 66 (2010) m1509–m1510; doi:10.1107/S1600536810044600

data_2228330
_publ_section_title
;
 Poly[\m~2~-aqua-diaqua(\m~8~-3-nitrobenzene-1,2-dicarboxylato)(\m~6~-3-nitrobenzene-1,2-dicarboxylato)tetrasodium]
;
_journal_coeditor_code           HB5692
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1509
_journal_page_last               m1510
_journal_paper_doi               10.1107/S1600536810044600
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na4 (C8 H3 N O6)2 (H2 O)3]'
_chemical_formula_moiety         'C16 H12 N2 Na4 O15'
_chemical_formula_sum            'C16 H12 N2 Na4 O15'
_chemical_formula_weight         564.24
_chemical_name_systematic
;
Poly[\m~2~-aqua-diaqua(\m~8~-3-nitrobenzene-1,2-dicarboxylato)(\m~6~-3-
nitrobenzene-1,2-dicarboxylato)tetrasodium]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.0650(10)
_cell_angle_beta                 83.4280(10)
_cell_angle_gamma                89.371(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6871(8)
_cell_length_b                   10.6193(15)
_cell_length_c                   14.582(2)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.151
_cell_measurement_theta_min      2.8415
_cell_volume                     1018.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0653
_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^)+(0.1154P)^2^+0.9421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                2272
_reflns_number_total             3514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5692.cif
_cod_data_source_block           I
_cod_database_code               2228330
_cod_database_fobs_code          2228330