A sodium salt of the dimer of boronoterephthalic acid anhydride
Simmons, Scott; Fratini, Albert; Benin, Vladimir; Acta Crystallographica Section C 67 (2011) m123–m125; doi:10.1107/S0108270111008195

data_2018059
_publ_section_title
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 A sodium salt of the dimer of boronoterephthalic acid anhydride
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_journal_coeditor_code           FN3076
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m123
_journal_page_last               m125
_journal_paper_doi               10.1107/S0108270111008195
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Na + , C16 H15 B2 O13 -'
_chemical_formula_moiety         'Na +, C16 H15 B2 O13 -'
_chemical_formula_sum            'C16 H15 B2 Na O13'
_chemical_formula_weight         459.89
_chemical_name_systematic
;
sodium
bis(6-carboxy-1-hydroxy-3-oxo-1,3-dihydro-2,1-benzoxaborol-1-yl)oxidanium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_cell_angle_alpha                80.061(5)
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_cell_angle_gamma                83.040(6)
_cell_formula_units_Z            2
_cell_length_a                   6.7195(5)
_cell_length_b                   7.1118(4)
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_cell_measurement_temperature    140(2)
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_cell_measurement_theta_min      4.6896
_cell_volume                     893.83(10)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.3384
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) x-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8576
_diffrn_reflns_theta_full        72.10
_diffrn_reflns_theta_max         72.10
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    1.482
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_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2010), based on
expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3999
_exptl_crystal_size_mid          0.1329
_exptl_crystal_size_min          0.0175
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3521
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_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0420P)^2^+0.5528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                2825
_reflns_number_total             3521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3076.cif
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               2018059
_cod_database_fobs_code          2018059