Trianionic Organoborate Triangles
Brendan F. Abrahams; Berin A. Boughton; Haozhen Choy; Oliver Clarke; Martin J. Grannas; David J. Price; Richard Robson; Inorganic Chemistry 47 (2008) 9797–9803; doi:10.1021/ic800544j

data_4305561
_publ_section_title
;
Trianionic Organoborate Triangles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9797
_journal_page_last               9803
_journal_paper_doi               10.1021/ic800544j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C93 H133 B3 N6 O17'
_chemical_formula_weight         1639.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.261(2)
_cell_angle_beta                 100.393(2)
_cell_angle_gamma                93.644(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7426(16)
_cell_length_b                   17.3848(18)
_cell_length_c                   18.338(2)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.36
_cell_volume                     4554.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28560
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelapiped
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         19820
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.0891
_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^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                6744
_reflns_number_total             19820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800544j_si_002_4.cif
_cod_data_source_block           dp691m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4554.8(8)
_cod_database_code               4305561