Functionalizing the surface of II‒VI clusters: redox active centres on the adamantoid complex [Cd~4~Cl~4~{μ-(SeC~5~H~4~)Fe(C~5~H~5~)}~6~]^2-^
Lebold, Terry P.; Stringle, Donald L. B.; Workentin, Mark S.; Corrigan, John F.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1398–1399; doi:10.1039/b302829a

data_7113731
_publ_section_title
;
 Functionalizing the surface of II--VI clusters: redox active centres on
 the adamantoid complex [Cd~4~Cl~4~{\m-(SeC~5~H~4~)Fe(C~5~H~5~)}~6~]^2-^
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1398
_journal_page_last               1399
_journal_paper_doi               10.1039/b302829a
_journal_year                    2003
_chemical_formula_sum            'C82 H106 Cd4 Cl4 Fe6 O P2 Se6'
_chemical_formula_weight         2569.87
_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           SHELXL-97
_cell_angle_alpha                84.0927(4)
_cell_angle_beta                 83.5737(4)
_cell_angle_gamma                88.3638(5)
_cell_formula_units_Z            2
_cell_length_a                   14.8446(2)
_cell_length_b                   15.0614(2)
_cell_length_c                   20.9175(3)
_cell_measurement_reflns_used    33951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.36
_cell_volume                     4621.99(11)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DenzoSMN
_computing_molecular_graphics    SCHAKAL
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25898
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    4.366
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         16266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                10203
_reflns_number_total             16266
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103710
_cod_data_source_file            b302829a.txt
_cod_data_source_block           02119
_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               7113731