Binding and activation of small molecules by a quintuply bonded chromium dimer
Jingmei Shen; Glenn P. A. Yap; Klaus H. Theopold; Chem.Commun. 50 (2014) 2579–; doi:10.1039/c3cc48746f

data_7111921
_publ_section_title
;
 Binding and activation of small molecules by a quintuply bonded chromium
 dimer
;
_journal_name_full               Chem.Commun.
_journal_page_first              2579
_journal_paper_doi               10.1039/c3cc48746f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C69 H94 Cr2 N6'
_chemical_formula_weight         1111.50
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.66(3)
_cell_angle_beta                 81.58(3)
_cell_angle_gamma                80.96(3)
_cell_formula_units_Z            1
_cell_length_a                   10.073(2)
_cell_length_b                   13.461(3)
_cell_length_c                   13.590(3)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.39
_cell_volume                     1777.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0008
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.117
_platon_squeeze_details
;
PLATON Reference : 
Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
Spek, A.L. (2009). Acta Cryst. D65, 148-155.

Void space analysis consistent with initial solutions showing 
two severely disordered pentane molecules in the unit cell.
;
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+11.1738P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6597
_reflns_number_total             6958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48746f.txt
_cod_data_source_block           klat762d-sr
_cod_database_code               7111921
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-2
_shelx_res_checksum              29241
_shelx_hkl_checksum              50650