Isomerization by ligand shuffling along a Cr24+ unit: further reactions leading to cleavage of a quadruple bond
Rodolphe Clérac; F. Albert Cotton; Stephen P. Jeffery; Carlos A. Murillo; Xiaoping Wang; Dalton Trans.  (2003) 3022–3027; doi:10.1039/b305304k

data_7013176
_publ_section_title
;
 Isomerization by ligand shuffling along a Cr24+ unit: further
 reactions leading to cleavage of a quadruple bond
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3022
_journal_page_last               3027
_journal_paper_doi               10.1039/b305304k
_journal_year                    2003
_chemical_formula_sum            'C44 H36 Cr2 N16'
_chemical_formula_weight         892.89
_chemical_name_common            Cr2(DpyF)4
_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                66.75(2)
_cell_angle_beta                 89.96(5)
_cell_angle_gamma                88.52(4)
_cell_formula_units_Z            2
_cell_length_a                   11.960(3)
_cell_length_b                   13.305(3)
_cell_length_c                   13.510(5)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      9.05
_cell_volume                     1974.5(10)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9422
_diffrn_reflns_theta_full        22.68
_diffrn_reflns_theta_max         22.68
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0000P)^2^+12.6113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                3584
_reflns_number_total             4903
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b305304k.txt
_cod_data_source_block           cmpd1
_cod_original_cell_volume        1974.4(10)
_cod_database_code               7013176