A ferrocenylmethylselenolate complex of Ag(i): preparation of the polyferrocenyl cluster [Ag8(SeCH2Fc)8(PPh3)4] from the new silylated reagent FcCH2SeSiMe3
Ahmar, Siawash; Nitschke, Christian; Vijayaratnam, Niranjan; MacDonald, Daniel G.; Fenske, Dieter; Corrigan, John F.; New Journal of Chemistry 35 (2011) 2013–; doi:10.1039/c1nj20183b

data_7052730
_publ_section_title
;
 A ferrocenylmethylselenolate complex of Ag(i): preparation of the
 polyferrocenyl cluster [Ag8(SeCH2Fc)8(PPh3)4] from the new silylated
 reagent FcCH2SeSiMe3
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2013
_journal_paper_doi               10.1039/c1nj20183b
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C169 H157 Ag8 Cl27 Fe8 P4 Se8'
_chemical_formula_weight         5210.42
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.8840(6)
_cell_length_b                   44.2400(7)
_cell_length_c                   22.0150(5)
_cell_measurement_reflns_used    88895
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     22144.1(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans + omega to complete'
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83259
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.5303
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10184
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         25385
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1657P)^2^+38.3641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2922
_reflns_number_gt                13578
_reflns_number_total             25385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20183b.txt
_cod_data_source_block           08030b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052730