Dihydrobis(4-cyanopyrazol-1-yl)borate, [Bp4CN], a Functionalized Heteroscorpionate Ligand with Cross-Linking Potential
Arnold L. Rheingold; Christopher D. Incarvito; Swiatoslaw Trofimenko; Inorganic Chemistry 39 (2000) 5569–5571; doi:10.1021/ic000482f

data_4321602
_publ_contact_author
; 
     Dr. S. Trofimenko 
     Department of Chemistry and Biochemistry 
     University of Delaware, Newark, DE 19716 
     USA 
;
_publ_contact_author_email       trofimen.udel.edu
_publ_contact_author_fax         '+302 831 6335'
_publ_contact_author_phone       '+302 831 0716'
_publ_section_title
;
 Dihydrobis(4-cyanopyrazol-1-yl)borate, [Bp4CN], a Functionalized
 Heteroscorpionate Ligand with Cross-Linking Potential
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5569
_journal_page_last               5571
_journal_paper_doi               10.1021/ic000482f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H40 B2 N16 O4 Zn'
_chemical_formula_weight         751.75
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.763(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9031(15)
_cell_length_b                   15.6057(18)
_cell_length_c                   19.498(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3796.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   'empirical from SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0117(16)
_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_ref   1.549
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.549
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_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          0.1900
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                2653
_reflns_number_total             3011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000482f_1.cif
_cod_data_source_block           trof120
_cod_original_cell_volume        3796.6(8)
_cod_database_code               4321602