<i>catena</i>-Poly[[sodium-di-μ-aqua-μ-(boric acid)-μ-succinato-sodium-di-μ-aqua] boric acid monosolvate]
Rajasekar, Gunasekaran; Vinothkumar, Panchanathan; Sudhahar, Sakkarapani; Chakkaravarthi, Ganesan; Bhaskaran, Arumugam; IUCrData 1 (2016) x160948–; doi:10.1107/S2414314616009482

data_1543484
_publ_section_title
;
 <i>catena</i>-Poly[[sodium-di-\m-aqua-\m-(boric
 acid)-\m-succinato-sodium-di-\m-aqua] boric acid monosolvate]
;
_journal_coeditor_code           WM4014
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160948
_journal_paper_doi               10.1107/S2414314616009482
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Na2 (C4 H4 O4) (B H3 O3) (H2 O)4], B H3 O3'
_chemical_formula_moiety         'C4 H15 B Na2 O11, B H3 O3'
_chemical_formula_sum            'C4 H18 B2 Na2 O14'
_chemical_formula_weight         357.78
_chemical_name_systematic
;
<i>catena</i>-Poly[[sodium-di-\m-aqua-\m-(boric
acid)-\m-succinato-sodium-di-\m-aqua] boric acid monosolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.964(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8524(4)
_cell_length_b                   14.8559(9)
_cell_length_c                   12.6646(6)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.7
_cell_volume                     1466.48(14)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24155
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.437
_refine_ls_extinction_coef       0.00222(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         24155
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0211P)^2^+6.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                14052
_reflns_number_total             24155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm4014sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1543484
_cod_database_fobs_code 1543484