Remarkable Effects of Axial π* Coordination on the Cr-Cr Quadruple Bond in Dichromium Paddlewheel Complexes
F. Albert Cotton; Lee M. Daniels; Carlos A. Murillo; Isabel Pascual; Hong-Cai Zhou; Journal of the American Chemical Society 121 (1999) 6856–6861; doi:10.1021/ja9912675

data_4116450
_publ_section_title
;
 Remarkable Effects of Axial \p* Coordination on the Cr-Cr Quadruple Bond
 in Dichromium Paddlewheel Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6856
_journal_page_last               6861
_journal_paper_doi               10.1021/ja9912675
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_moiety         'Cr2 (C10 H8 N3)4, 2(C H2 Cl2)'
_chemical_formula_structural     'Cr2 (dpa)4, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H36 Cl4 Cr2 N12'
_chemical_formula_weight         954.63
_chemical_name_systematic
; 
 Tetrakis(2,2'-dipyridylamidinato)dichromium(II) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.763(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.966(6)
_cell_length_b                   9.581(2)
_cell_length_c                   19.106(4)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      9.0
_cell_volume                     4242.3(16)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    XPW
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8063
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_number         'none (area detector)'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    none
_exptl_crystal_description       'truncated pyramid'
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+19.9819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1319
_refine_ls_wR_factor_obs         0.1255
_reflns_number_observed          2449
_reflns_number_total             2718
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9912675_1.cif
_cod_data_source_block           3.2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+19.9819P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+19.9819P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4242.3(17)
_cod_database_code               4116450