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_7111052
_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 Br3 Cu11 O12 P6 Se13'
_chemical_formula_weight         2860.00
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                93.0110(10)
_cell_angle_beta                 106.9410(10)
_cell_angle_gamma                108.2160(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2820(8)
_cell_length_b                   15.5376(8)
_cell_length_c                   20.4796(11)
_cell_measurement_temperature    298(2)
_cell_volume                     4363.1(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'SMART 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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20983
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    9.568
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.3440
_exptl_absorpt_correction_type   'semi-empirical from psi-scans '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         14482
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_obs          0.0639
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+43.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1535
_refine_ls_wR_factor_obs         0.1397
_reflns_number_observed          11404
_reflns_number_total             14482
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005366jsup1.cif
_cod_data_source_block           Cu11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+43.4172P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+43.4172P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P(-)1
_cod_database_code               7111052