1,1′-Bis(2-pyridylthio)ferrocene: a new ligand in gold and silver chemistry
Barranco, Eva M.; Crespo, Olga; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio; Sarroca, Cristina; Journal of the Chemical Society, Dalton Transactions  (2001) 2523–; doi:10.1039/b102636b

data_7702600
_publ_section_title
;
 1,1&#x2032;-Bis(2-pyridylthio)ferrocene: a new ligand in gold and silver
 chemistry
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2523
_journal_paper_doi               10.1039/b102636b
_journal_year                    2001
_chemical_formula_sum            'C62 H30 Au2 F30 Fe N2 S2'
_chemical_formula_weight         1886.78
_chemical_name_common            CORTADO
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                82.283(10)
_cell_angle_beta                 78.168(12)
_cell_angle_gamma                74.357(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2447(16)
_cell_length_b                   12.7873(18)
_cell_length_c                   13.5004(18)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1498.9(4)
_computing_cell_refinement       'siemens xscans'
_computing_data_collection       'siemens xscans'
_computing_data_reduction        'siemens xscans'
_computing_molecular_graphics    'siemens xp'
_computing_publication_material  'shelx 93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5620
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       prism
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.956
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      0.924
_refine_ls_restrained_S_obs      0.981
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0763
_refine_ls_wR_factor_obs         0.0738
_reflns_number_observed          4388
_reflns_number_total             5261
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102636b.txt
_cod_data_source_block           cortado
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. A new data item '_refine_ls_weighting_details' was created
with the value set to 'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702600