Assembly of a Triple-Cage Species Containing B, P, and Si Atoms
Tuqiang Chen; Eileen N. Duesler; Robert T. Paine; H. Nöth; Inorganic Chemistry 36 (1997) 1534–1535; doi:10.1021/ic961421d

data_4323382
_publ_section_title
;
 Assembly of a Triple-Cage Species Containing B, P, and Si Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1534
_journal_page_last               1535
_journal_paper_doi               10.1021/ic961421d
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural
;
 (^i^Pr~2~NBPSi)~2~(^i^Pr~2~NBP)
;
_chemical_formula_sum            'C36 H84 B6 N6 P6 Si2'
_chemical_formula_weight         907.95
_chemical_name_systematic
; 
 not assigned 
;
_space_group_IT_number           14
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.339(4)
_cell_length_b                   12.162(2)
_cell_length_c                   26.585(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      5.22
_cell_volume                     5686(2)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL Version 5 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL Version 5 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL Version 5 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_sigmaI/netI    0.3310
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11899
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       'irregular triangular chip'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.226
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_restrained_S_obs      1.226
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         -0.096
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 calc [0.00000+1.00000exp(9.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0782
_refine_ls_wR_factor_obs         0.0481
_reflns_number_observed          1773
_reflns_number_total             6051
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961421d.cif
_cod_data_source_block           tc7a
_cod_original_cell_volume        5685.6(19)
_cod_original_sg_symbol_H-M      'P -1'
_cod_database_code               4323382