New unsymmetrical thioether- and thiolate-substituted ferrocene ligands and an unusual bridged-Pd dimer complex
Gibson, Vernon C.; Long, Nicholas J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.; Chemical Communications  (2000) 2359–; doi:10.1039/b007511f

data_7111138
_publ_section_title
;
 New unsymmetrical thioether- and thiolate-substituted ferrocene ligands
 and an unusual bridged-Pd dimer complex
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2359
_journal_paper_doi               10.1039/b007511f
_journal_year                    2000
_chemical_formula_sum            'C41.5 H45 Cl9 Fe2 Pd2 S4'
_chemical_formula_weight         1315.57
_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                 95.055(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.411(4)
_cell_length_b                   14.897(3)
_cell_length_c                   22.093(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.84
_cell_volume                     5380(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7266
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        36.80
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.3750
_exptl_absorpt_correction_T_min  0.3190
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       plates
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00046(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_obs          0.0784
_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^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2196
_refine_ls_wR_factor_obs         0.1612
_reflns_number_observed          3473
_reflns_number_total             6985
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007511fsup1.cif
_cod_data_source_block           NL0007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] 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^)+(0.0818P)^2^+0.0000P] 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        5380.0(21)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C41.50 H45 S4 Cl9 Fe2 Pd2'
_cod_database_code               7111138