Encapsulation of hydride by molecular main group metal clusters: manipulating the source and coordination sphere of the interstitial ion.
Boss, Sally R.; Coles, Martyn P.; Eyre-Brook, Vicki; García, Felipe; Haigh, Robert; Hitchcock, Peter B.; McPartlin, Mary; Morey, James V.; Naka, Hiroshi; Raithby, Paul R.; Sparkes, Hazel A.; Tate, Christopher W.; Wheatley, Andrew E. H.; Dalton transactions (Cambridge, England : 2003)  (2006) 5574–5582; doi:10.1039/b612782g

data_7007889
_publ_section_title
;
 Encapsulation of hydride by molecular main group metal clusters:
 manipulating the source and coordination sphere of the interstitial
 ion.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5574
_journal_page_last               5582
_journal_paper_doi               10.1039/b612782g
_journal_year                    2006
_chemical_formula_sum            'C52 H97 B Li8 N18'
_chemical_formula_weight         1040.80
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.486(4)
_cell_length_b                   15.323(3)
_cell_length_c                   23.014(5)
_cell_measurement_reflns_used    19728
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      3.52
_cell_volume                     6111(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi 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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19728
_diffrn_reflns_theta_full        20.50
_diffrn_reflns_theta_max         20.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                3796
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612782g.txt
_cod_data_source_block           aw0412
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2018-09-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 H194 B2 Li16 N36'
_cod_original_formula_weight         2081.61
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007889