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_7114761
_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            'C100 H100 Cu8 Fe4 O P4 Se8'
_chemical_formula_weight         2805.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                90.00
_cell_angle_beta                 108.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0514(13)
_cell_length_b                   15.5641(8)
_cell_length_c                   28.0415(15)
_cell_measurement_temperature    223(2)
_cell_volume                     9971.8(9)
_computing_molecular_graphics    'SCHAKAL 99'
_computing_structure_refinement  'SHELXTL 5.10'
_computing_structure_solution    'SHELXTL 5.10'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59974
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    5.261
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          '0.3 mm'
_exptl_crystal_size_min          '0.2 mm'
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         23541
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                12918
_reflns_number_total             23541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010023o.txt
_cod_data_source_block           cor2m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2/n
_cod_database_code               7114761