1,1′-Bis(trimethylsilylseleno)ferrocene in cluster synthesis: a redox active surface on a copper‒selenide core
Wallbank, Andrew I.; Corrigan, John F.; Chemical Communications  (2001) 377–; doi:10.1039/b010023o

data_7114760
_publ_section_title
;
 1,1&#x2032;-Bis(trimethylsilylseleno)ferrocene in cluster synthesis: a
 redox active surface on a copper--selenide core
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              377
_journal_paper_doi               10.1039/b010023o
_journal_year                    2001
_chemical_formula_sum            'C16 H26 Fe Se2 Si2'
_chemical_formula_weight         488.32
_chemical_name_systematic
;1,1'-bis(trimethylsilylseleno)ferrocene 
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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           'SHELXTL 5.10'
_cell_angle_alpha                65.3210(19)
_cell_angle_beta                 81.568(3)
_cell_angle_gamma                79.697(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1366(2)
_cell_length_b                   9.1532(5)
_cell_length_c                   10.1063(6)
_cell_measurement_temperature    200(2)
_cell_volume                     505.85(4)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DenzoSMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXTL Ver 5.10'
_computing_structure_solution    'SHELXTL Ver 5.10'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf-Nonius Kappa CCD'
_diffrn_measurement_method       'Phi frames plus 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  0.061
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7283
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          '0.46 mm'
_exptl_crystal_size_min          '0.35 mm'
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1899
_reflns_number_total             2282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010023o.txt
_cod_data_source_block           99122
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114760