Pentaaquadisodium bis(triphenylcyanoborate) (caesignost)
Alexander Y. Nazarenko; Victor Nemykin; Acta Crystallographica Section E 61 (2005) m2317–m2319; doi:10.1107/S1600536805032241

data_2207276
_publ_section_title
;
 Pentaaquadisodium bis(triphenylcyanoborate) (caesignost)
;
_journal_coeditor_code           KP6054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2317
_journal_page_last               m2319
_journal_paper_doi               10.1107/S1600536805032241
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Na (H2 O)2.5] C19 H15 B N'
_chemical_formula_moiety         'H5 Na O2.5 +, C19 H15 B1 N1 -'
_chemical_formula_sum            'C19 H20 B N Na O2.5'
_chemical_formula_weight         336.16
_chemical_name_common            caesignost
_chemical_name_systematic
;
pentaaquadisodium bis(triphenylcyanoborate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.200(5)
_cell_length_b                   14.719(3)
_cell_length_c                   9.5537(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     3663.3(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)'
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w
_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  0.03
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4207
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.177
_refine_ls_extinction_coef       0.0052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0735P)^2^+0.6203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3134
_reflns_number_total             4206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6054.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-06-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H40 B2 N2 Na2 O5'
_cod_original_formula_weight         672.32
_cod_original_formula_moiety         'H10 Na2 O5 2+, 2C19 H15 B1 N1 -'
_cod_original_formula_iupac          '[Na2 (H2 O)5] (C19 H15 B N)2'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3663.4(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207276
_cod_database_fobs_code          2207276