Free H2 Rotation vs Jahn-Teller Constraints in the Nonclassical Trigonal (TPB)Co-H2 Complex.
Gunderson, William A.; Suess, Daniel L. M.; Fong, Henry; Wang, Xiaoping; Hoffmann, Christina M.; Cutsail Iii, George E.; Peters, Jonas C.; Hoffman, Brian M.; Journal of the American Chemical Society 136 (2014) 14998–15009; doi:10.1021/ja508117h

data_4122815
_publ_section_title
;
 Free H2 Rotation vs Jahn-Teller Constraints in the Nonclassical Trigonal
 (TPB)Co-H2 Complex.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14998
_journal_page_last               15009
_journal_paper_doi               10.1021/ja508117h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C36 H55.86 B Br0.07 Co P3'
_chemical_formula_sum            'C36 H55.86 B Br0.07 Co P3'
_chemical_formula_weight         656.96
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.474(2)
_cell_angle_beta                 101.653(2)
_cell_angle_gamma                118.930(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8535(2)
_cell_length_b                   11.2160(2)
_cell_length_c                   16.7367(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1728.21(7)
_computing_cell_refinement       Mantid
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        'Mantid and Anvred2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.136
_diffrn_measured_fraction_theta_max 0.136
_diffrn_measurement_device_type  'TOPAZ 6-Li-glass area detectors at the SNS'
_diffrn_measurement_method       'Wavelength Resolved TOF Laue'
_diffrn_radiation_source         'spallation neutron'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26012
_diffrn_reflns_theta_full        79.21
_diffrn_reflns_theta_max         79.21
_diffrn_reflns_theta_min         7.48
_exptl_absorpt_coefficient_mu    0.3261
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Spherical absorption correction was made using the local ANVRED2x 
program. The linear absorption coefficient is wavelength dependent
and it is calculated as:
          mu = 0.1543 + 0.1718 * lambda  [mm^-1^]
The value of 0.3261 (mm^-1^)given in _exptl_absorpt_coefficient_mu
is the value at 1 \%A.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             108
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.70
_exptl_crystal_size_rad          0.61
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00017(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_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         26012
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+8.7179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                26004
_reflns_number_total             26012
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja508117h_si_002.cif
_cod_data_source_block           tpbcoh2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122815.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122815