Polyhedral azaborane chemistry. Nitrogen-vertex incorporation in metallaazaborane formation from 4-(NHEt2)B9H13. Two isomers of [(η5-C5Me5)RhB9H12(NEt2)]
Dörfler, Udo; Clegg, William; Kennedy, John D.; Thornton-Pett, Mark; Journal of the Chemical Society, Dalton Transactions  (1998) 2353–; doi:10.1039/a801547c

data_7027968
_publ_section_title
;
 Polyhedral azaborane chemistry. Nitrogen-vertex incorporation in
 metallaazaborane formation from 4-(NHEt2)B9H13. Two isomers of
 [(\h5-C5Me5)RhB9H12(NEt2)]
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2353
_journal_paper_doi               10.1039/a801547c
_journal_year                    1998
_chemical_formula_sum            'C14 H37 B9 N Rh'
_chemical_formula_weight         419.65
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1876(5)
_cell_length_b                   14.3398(9)
_cell_length_c                   17.9158(11)
_cell_measurement_temperature    160(2)
_cell_volume                     2100.1(2)
_computing_cell_refinement       'local program'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens Saint'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       'narrow w-rotation frames'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16927
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.810
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0008(2)
_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_all   1.059
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.5523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0741
_refine_ls_wR_factor_obs         0.0658
_reflns_number_observed          3706
_reflns_number_total             4904
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c801547sup1.cif
_cod_data_source_block           jdk13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.5523P] 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^)+(0.0305P)^2^+0.5523P] 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      P21/n
_cod_database_code               7027968