Synthesis, crystal structure and Hirshfeld surface analysis of sodium bis-(malonato)borate monohydrate.
Selvi, Ramalingam; Gokila, Govindharajan; Thiruvalluvar, Aravazhi Amalan; Sundararajan, Raju Sarangapani; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 180–183; doi:10.1107/S2056989024000537

data_2312414
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of sodium
 bis-(malonato)borate monohydrate.
;
_journal_coeditor_code           HB8086
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              180
_journal_page_last               183
_journal_paper_doi               10.1107/S2056989024000537
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Na (C6 H4 B O8) (H2 O1)]'
_chemical_formula_moiety         'Na +, C6 H4 B O8 -, H2 O1'
_chemical_formula_sum            'C6 H6 B Na O9'
_chemical_formula_weight         255.91
_chemical_name_common
;
Sodium bis(malonato)borate monohydrate
;
_chemical_name_systematic
;
Poly[aqua[\m~4~-bis(malonato)borato]sodium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 101.565(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9058(4)
_cell_length_b                   8.2979(5)
_cell_length_c                   14.6473(9)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.84
_cell_volume                     941.38(9)
_computing_cell_refinement
;
APEX4 (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with a PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32209
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_min         3.598
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.265
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.3262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                2494
_reflns_number_total             2864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8086.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312414
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              58119
_shelx_res_checksum              3690