Reactions of a quintuply bonded chromium dimer with alkynes
Jingmei Shen; Glenn P. A. Yap; Jan-Philipp Werner; Klaus H.Theopold; Chem.Commun. 47 (2011) 12191–; doi:10.1039/c1cc15218a

data_7107016
_publ_section_title
;
 Reactions of a quintuply bonded chromium dimer with alkynes
;
_journal_name_full               Chem.Commun.
_journal_page_first              12191
_journal_paper_doi               10.1039/c1cc15218a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C56 H78 Cr2 N4'
_chemical_formula_weight         911.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.097(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.627(3)
_cell_length_b                   19.352(4)
_cell_length_c                   20.122(4)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.24
_cell_volume                     5224.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         13006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0687P)^2^+1.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                7632
_reflns_number_total             13006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15218a.txt
_cod_data_source_block           klat782
_cod_original_cell_volume        5224.3(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107016