Poly[diacetonitrile[μ~3~-difluoro(oxalato)borato]sodium]
Allen, Joshua L.; Boyle, Paul D.; Henderson, Wesley A.; Acta Crystallographica Section E 67 (2011) m678–; doi:10.1107/S1600536811015091

data_2230476
_publ_section_title
;
 Poly[diacetonitrile[\m~3~-difluoro(oxalato)borato]sodium]
;
_journal_coeditor_code           SJ5126
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m678
_journal_paper_doi               10.1107/S1600536811015091
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na (C2 B F2 O4) (C2 H3 N)2]'
_chemical_formula_sum            'C6 H6 B F2 N2 Na O4'
_chemical_formula_weight         241.93
_chemical_name_systematic
;
Poly[diacetonitrile[\m~3~-difluoro(oxalato)borato]sodium]
;
_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                   11.6932(3)
_cell_length_b                   14.1254(3)
_cell_length_c                   6.51300(10)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    110
_cell_measurement_theta_max      38.52
_cell_measurement_theta_min      3.44
_cell_volume                     1075.76(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SADABS [SAINT?] (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'cif2tables.py (Boyle, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker--Nonius Kappa-axis X8 APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33523
_diffrn_reflns_theta_full        39.40
_diffrn_reflns_theta_max         39.40
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0573P)^2^+0.1343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2599
_reflns_number_total             3243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5126.cif
_cod_data_source_block           I
_cod_database_code               2230476
_cod_database_fobs_code          2230476