Carborane-Functionalized Polyaza Aromatic Ligands: Synthesis, Crystal Structure, and a Copper(II) Complex
Prokhorov, Anton M.; Kozhevnikov, Dmitry N.; Rusinov, Vladimir L.; Chupakhin, Oleg N.; Glukhov, Ivan V.; Antipin, Mikhail Yu.; Kazheva, Olga N.; Chekhlov, Anatolii N.; Dyachenko, Oleg A.; Organometallics 25 (2006) 2972–; doi:10.1021/om051058v

data_4074959
_publ_section_title
;
 Carborane-Functionalized Polyaza Aromatic Ligands:&#x00A0; Synthesis,
 Crystal Structure, and a Copper(II) Complex
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2972
_journal_paper_doi               10.1021/om051058v
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C24 H27 B9 N2'
_chemical_formula_sum            'C24 H27 B9 N2'
_chemical_formula_weight         440.77
_chemical_name_systematic
;
1-(5-phenyl-2,2'-bipyridine-6-yl)-2-phenyl-1,2-dicarba-nido-undecaborane
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.781(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5741(18)
_cell_length_b                   15.120(2)
_cell_length_c                   14.707(2)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2334.9(6)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.1742
_diffrn_reflns_av_sigmaI/netI    0.2663
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12163
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.801246
_exptl_absorpt_correction_T_min  0.404554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0010P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                1670
_reflns_number_total             4510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om051058vsi20051210_060801.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2335.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4074959