A novel nonacoordinate bridging selenido ligand in a tricapped trigonal-prismatic geometry. X-Ray structure of Cu11(μ9-Se)(μ3-Br)3[Se2P(OPri)2]6
Liu, C. W.; Hung, Chiu-Mine; Chen, Hsiu-Chih; Wang, Ju-Chung; Keng, Tai-Chiun; Guo, Kermin; Chemical Communications  (2000) 1897–; doi:10.1039/b005366j

data_7111053
_publ_section_title
;
 A novel nonacoordinate bridging selenido ligand in a tricapped
 trigonal-prismatic geometry. X-Ray structure of
 Cu11(\m9-Se)(\m3-Br)3[Se2P(OPri)2]6
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1897
_journal_paper_doi               10.1039/b005366j
_journal_year                    2000
_chemical_formula_sum            'C36 H84 Br Cu8 F6 O12 P7 Se12'
_chemical_formula_weight         2575.57
_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                 91.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.345(5)
_cell_length_b                   13.151(3)
_cell_length_c                   24.991(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7999(3)
_computing_cell_refinement       'Siemens XCANS'
_computing_data_collection       'Siemens XCANS'
_computing_data_reduction        'Siemens 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 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11231
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    8.241
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.3525
_exptl_absorpt_correction_type   'semi-empirical from psi-scan '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+77.8766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                5589
_reflns_number_total             6703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005366jsup1.cif
_cod_data_source_block           Cu8(Br)[Se2P(OC3H7)2]6(PF6)
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111053