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_7107019
_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            'C73 H90 Cr2 N4'
_chemical_formula_weight         1127.49
_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                 106.668(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.399(4)
_cell_length_b                   13.333(3)
_cell_length_c                   27.223(6)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.67
_cell_volume                     6398(2)
_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 0.999
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;

PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13

Void space analysis consistent with initial solutions showing
one molecule of severely disordered toluene molecule of
solvation per compound molecule.

;
_refine_diff_density_max         0.543
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_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         15966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                10194
_reflns_number_total             15966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15218a.txt
_cod_data_source_block           klat827s
_cod_original_cell_volume        6397(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107019