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_4074960
_publ_contact_author             'Olga Kazheva'
_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_sum            'C34 H44 B20 Cl4 Cu2 N8'
_chemical_formula_weight         1049.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-09-15T12:16:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.33(2)
_cell_angle_beta                 76.13(2)
_cell_angle_gamma                79.00(2)
_cell_formula_units_Z            1
_cell_length_a                   7.341(2)
_cell_length_b                   12.045(2)
_cell_length_c                   14.775(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1243.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3467
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.108
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_refine_diff_density_max         0.178
_refine_diff_density_min         0.2
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0022(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_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                2346
_reflns_number_total             3173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051058vsi20051210_060801.cif
_cod_data_source_block           a
_cod_database_code               4074960