Carboalumination of a chromium-chromium quintuple bond
Awal Noor; Germund Glatz; Robert Muller; Martin Kaupp; Serhiy Demeshko; Rhett Kempe; Nature Chemistry 1 (2009) 322–325; doi:10.1038/nchem.255

data_1551989
_publ_section_title
;
 Carboalumination of a chromium-chromium quintuple bond
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              322
_journal_page_last               325
_journal_paper_doi               10.1038/nchem.255
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C65 H73 Cr2 N4'
_chemical_formula_weight         1014.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.264(6)
_cell_angle_beta                 77.005(6)
_cell_angle_gamma                63.040(6)
_cell_formula_units_Z            1
_cell_length_a                   11.9930(9)
_cell_length_b                   12.5339(10)
_cell_length_c                   12.5675(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_volume                     1490.1(2)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5634
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             539
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                4178
_reflns_number_total             5634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.255-s3.cif
_cod_data_source_block           k728a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551989
_cell_measurement_2theta_min     3.66
_cell_measurement_2theta_max     52.06