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_7013178
_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            'C50 H48 Cl4 Cr2 Cu2 N16 O2'
_chemical_formula_weight         1277.92
_chemical_name_common            '(Cr2(DpyF)4)(CuCl2)2, 2acetone'
_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                94.327(2)
_cell_angle_beta                 96.490(2)
_cell_angle_gamma                95.157(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5393(7)
_cell_length_b                   17.3743(14)
_cell_length_c                   18.7599(15)
_cell_measurement_reflns_used    4422
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.40
_cell_volume                     2743.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Buker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0409P)^2^+8.8228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                6507
_reflns_number_total             9537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305304k.txt
_cod_data_source_block           cmpd2acetone2
_cod_database_code               7013178