Heterometallic Bismuth-Transition Metal Homoleptic β-Diketonates
Evgeny V. Dikarev; Haitao Zhang; Bo Li; Journal of the American Chemical Society 127 (2005) 6156–6157; doi:10.1021/ja051265m

data_4111662
_publ_section_title
;
 Heterometallic Bismuth-Transition Metal Homoleptic \b-Diketonates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6156
_journal_page_last               6157
_journal_paper_doi               10.1021/ja051265m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'Bi2 Ni (C F3 C O C H C O C F3)8'
_chemical_formula_sum            'C40 H8 Bi2 F48 Ni O16'
_chemical_formula_weight         2133.13
_chemical_name_systematic
; 
 di(bis(1,1,1,5,5,5-hexafluoroacetylacetonato)-(mu2-1,1,1,5,5,5-hexafluoro-
 acetylacetonato)-bismuth(iii))-bis(1,1,1,5,5,5-hexafluoroacetylacetonato)-
 nickel(ii)  
;
_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                107.4030(10)
_cell_angle_beta                 94.1150(10)
_cell_angle_gamma                111.0580(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7960(5)
_cell_length_b                   11.6950(7)
_cell_length_c                   16.8434(10)
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.52
_cell_volume                     1511.37(15)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13359
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    6.327
_exptl_absorpt_correction_T_max  0.6315
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                5533
_reflns_number_total             6829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051265msi20050226_020640.cif
_cod_data_source_block           Bi2Ni(hfac)8_(4)
_cod_original_cell_volume        1511.36(15)
_cod_database_code               4111662