Synthesis, Structure, and Bonding of d0/fn Metallacarboranes Incorporating the η7-Carboranyl Ligand
Kwoli Chui; Qingchuan Yang; Thomas C. W. Mak; Wai Han Lam; Zhenyang Lin; Zuowei Xie; Journal of the American Chemical Society 122 (2000) 5758–5764; doi:10.1021/ja000188m

data_4116046
_publ_section_title
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 Synthesis, Structure, and Bonding of d0/fn Metallacarboranes
 Incorporating the \h7-Carboranyl Ligand
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5758
_journal_page_last               5764
_journal_paper_doi               10.1021/ja000188m
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H64 B10 Li O5 Y'
_chemical_formula_weight         780.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.724(3)
_cell_length_b                   14.249(3)
_cell_length_c                   18.530(4)
_cell_measurement_temperature    294(2)
_cell_volume                     4287.7(16)
_computing_cell_refinement       'BIOTEX Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'BIOTEX Rigaku'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'IP Rigaku'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6409
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00205(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    'codstr or refxyz'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.210
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                4936
_reflns_number_total             6409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000188m_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap ' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4287.7(15)
_cod_database_code               4116046