Hydrotris[3-(1-naphthylpyrazol-1-yl)]borate and Hydrotris[3-(2-naphthylpyrazol-1-yl)]borate: Two Novel Homoscorpionate Ligands of Varying Coordination Behavior
A. L. Rheingold; L. M. Liable-Sands; S. Trofimenko; Inorganic Chemistry 40 (2001) 6509–6513; doi:10.1021/ic010751h

data_4320673
_publ_section_title
;
 Hydrotris[3-(1-naphthylpyrazol-1-yl)]borate and
 Hydrotris[3-(2-naphthylpyrazol-1-yl)]borate: Two Novel Homoscorpionate
 Ligands of Varying Coordination Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6509
_journal_page_last               6513
_journal_paper_doi               10.1021/ic010751h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C54 H50 B2 Co N12'
_chemical_formula_weight         946.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.7491(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7538(3)
_cell_length_b                   16.6928(4)
_cell_length_c                   28.8725(8)
_cell_measurement_temperature    223(2)
_cell_volume                     5135.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15645
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.8804
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                3972
_reflns_number_total             7197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010751h_3.cif
_cod_data_source_block           trof48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5135.6(4)
_cod_database_code               4320673