A novel inorganic‒organic hybrid borate, poly{[Na~2~(C~4~H~2~O~4~)(H~3~BO~3~)(H~2~O)~4~]·H~3~BO~3~}
Shao, Zhi-Dong; Zhang, Yu-Qi; Wu, Shu-Li; Liang, Yun-Xiao; Acta Crystallographica Section E 66 (2010) m1460–m1461; doi:10.1107/S1600536810041358

data_2228076
_publ_section_title
;
 A novel inorganic--organic hybrid borate,
 poly{[Na~2~(C~4~H~2~O~4~)(H~3~BO~3~)(H~2~O)~4~]&#x00B7;H~3~BO~3~}
;
_journal_coeditor_code           WM2409
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1460
_journal_page_last               m1461
_journal_paper_doi               10.1107/S1600536810041358
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na2 (C4 H2 O4) (H3 B O3) (H2 O)4], H3 B O3'
_chemical_formula_moiety         'H3 B1 O3, Na(C4 H2 O4) 4(H2 O) (H3 B1 O3)'
_chemical_formula_sum            'C4 H16 B2 Na2 O14'
_chemical_formula_weight         355.77
_chemical_name_systematic
;
<i>catena</i>-Poly[[[di-\m-aqua-\m-fumarato-\m-(boric
acid)-disodium]-di-\m-aqua] boric acid monosolvate]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.116(3)
_cell_length_b                   6.9347(14)
_cell_length_c                   14.997(3)
_cell_measurement_reflns_used    10305
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.08
_cell_volume                     1468.1(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg & Putz, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13772
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.9240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.2607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1460
_reflns_number_total             1806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2409.cif
_cod_data_source_block           I
_cod_database_code               2228076
_cod_database_fobs_code          2228076