A one-dimensional coordination polymer constructed from isatine-3-oximate and sodium
Barreto Martins, Bianca; Bresolin, Leandro; Santana Carratu, Vanessa; Boneberger Behm, Mariana; Bof de Oliveira, Adriano; Acta Crystallographica Section E 67 (2011) m790–m791; doi:10.1107/S1600536811018290

data_2230235
_publ_section_title
;
 A one-dimensional coordination polymer constructed from
 isatine-3-oximate and sodium
;
_journal_coeditor_code           BT5520
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m790
_journal_page_last               m791
_journal_paper_doi               10.1107/S1600536811018290
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na (C8 H5 N2 O2) (H2 O)2], 2C8 H6 N2 O2'
_chemical_formula_moiety         'C8 H9 N2 Na1 O4, 2(C8 H6 N2 O2)'
_chemical_formula_sum            'C24 H21 N6 Na O8'
_chemical_formula_weight         544.448
_chemical_melting_point          507
_chemical_name_systematic
;
<i>catena</i>-poly[[[aquasodium]-di-\m-aqua-[aquasodium]-bis(\m-2-
oxoindoline-2,3-dione 3-oximato)] tetrakis(oxoindoline-2,3-dione 3-oxime)]
;
_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                95.369(2)
_cell_angle_beta                 102.871(2)
_cell_angle_gamma                102.631(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2987(3)
_cell_length_b                   11.9269(5)
_cell_length_c                   15.0756(6)
_cell_measurement_reflns_used    25159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.09
_cell_volume                     1234.37(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CCD X8 APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25159
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                4225
_reflns_number_total             7175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5520.cif
_cod_data_source_block           I
_cod_original_cell_volume        1234.36(9)
_cod_original_formula_sum        'C24 H21 N6 Na1 O8'
_cod_database_code               2230235
_cod_database_fobs_code          2230235