Guanidinium and Imidazolium Borates Containing the First Examples of an Isolated Nonaborate Oxoanion: [B~9~O~12~(OH)~6~]^3^
David M. Schubert; Mandana Z. Visi; Carolyn B. Knobler; Inorganic Chemistry 39 (2000) 2250–2251; doi:10.1021/ic000217u

data_4320962
_publ_contact_author
;
Schubert, D. M.,
US Borax Inc.
26877 Tourney Road, Valencia, CA 91355-1847, USA
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_publ_contact_author_fax         661-287-6014
_publ_contact_author_phone       661-287-6074
_publ_section_title
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 Guanidinium and Imidazolium Borates Containing the First Examples of an
 Isolated Nonaborate Oxoanion: [B~9~O~12~(OH)~6~]^3^
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2250
_journal_page_last               2251
_journal_paper_doi               10.1021/ic000217u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C3 H24 B9 N9 O18'
_chemical_formula_weight         571.60
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.073(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.452(7)
_cell_length_b                   9.100(4)
_cell_length_c                   15.266(7)
_cell_volume                     2276.6(17)
_computing_molecular_graphics    ORTEP
_computing_publication_material  'UCLA package and SHELX93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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    0.1383
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.153
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1176
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.938
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.941
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_obs          0.0659
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+13.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1821
_refine_ls_wR_factor_obs         0.1235
_reflns_number_observed          1257
_reflns_number_total             2994
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000217u_2.cif
_cod_data_source_block           shelx93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+13.8729P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+13.8729P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2276.7(17)
_cod_database_code               4320962