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_7052729
_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            'C42 H62 Cl18 Fe2 N4 Se4 Zn2'
_chemical_formula_weight         1819.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 133.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.346(4)
_cell_length_b                   42.440(9)
_cell_length_c                   12.596(3)
_cell_measurement_reflns_used    27315
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.74
_cell_measurement_theta_min      3.72
_cell_volume                     6755(4)
_computing_cell_refinement       'STOE CRYSALIS '
_computing_data_collection       'STOE CRYSALIS '
_computing_data_reduction        'STOE CRYSALIS '
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measurement_device_type  'STOE STADI4 CCD'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27129
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.67
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_refine_diff_density_max         1.484
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.402
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14291
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                13069
_reflns_number_total             14291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20183b.txt
_cod_data_source_block           cn321a
_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_cell_volume        6755(2)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7052729