Zwitterionic Ring-Borylatedansa-Chromocene Complexes
Piet-Jan Sinnema; Pamela J. Shapiro; David Min Jin Foo; Brendan Twamley; Journal of the American Chemical Society 124 (2002) 10996–10997; doi:10.1021/ja026633q

data_4115140
_publ_section_title
;
 Zwitterionic Ring-Borylatedansa-Chromocene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10996
_journal_page_last               10997
_journal_paper_doi               10.1021/ja026633q
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C42 H28 B Cr F15 O'
_chemical_formula_weight         896.45
_chemical_name_common            Me4C2Cp2Cr(CO)(H)B(C6F5)3
_chemical_name_systematic
; 
 ? 
;
_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                106.750(10)
_cell_angle_beta                 101.150(10)
_cell_angle_gamma                108.260(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0780(11)
_cell_length_b                   12.1571(12)
_cell_length_c                   16.0434(16)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.62
_cell_volume                     1866.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPlus v. 6.02'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART 1K'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23214
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0418P)^2^+1.4163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                7312
_reflns_number_total             8550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026633q_s3_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1866.8(3)
_cod_database_code               4115140