Effect of Ancillary Ligands on Ru(II) on Electronic Delocalization in Ruthenium(II) Bisferrocenylacetylide Complexes
Yongbao Zhu; Olivier Clot; Michael O. Wolf; Glenn P. A. Yap; Journal of the American Chemical Society 120 (1998) 1812–1821; doi:10.1021/ja9732486

data_4116694
_publ_section_title
;
 Effect of Ancillary Ligands on Ru(II) on Electronic Delocalization in
 Ruthenium(II) Bisferrocenylacetylide Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1812
_journal_page_last               1821
_journal_paper_doi               10.1021/ja9732486
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C76 H64 Cl6 Cu Fe2 I P4 Ru'
_chemical_formula_weight         1717.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.221(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7522(6)
_cell_length_b                   17.3529(5)
_cell_length_c                   23.8798(7)
_cell_measurement_reflns_used    'reflections from 60 data frames'
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.47
_cell_volume                     7350.7(4)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL XPREP'
_computing_molecular_graphics    'Siemens SHELXTL XP'
_computing_publication_material  'Siemens SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'hemisphere scans'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14271
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.694360
_exptl_absorpt_correction_T_min  0.409607
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    idealized
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         -0.126
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+23.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1325
_refine_ls_wR_factor_obs         0.1249
_reflns_number_observed          6211
_reflns_number_total             7226
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9732486_1.cif
_cod_data_source_block           mw003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+23.7444P] 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^)+(0.0563P)^2^+23.7444P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116694