Structural and theoretical studies of intermolecular dihydrogen bonding in [(C6F5)2(C6Cl5)B]-HH-[TMP]
Hasna Zaher; Andrew E. Ashley; Mark Irwin; Amber L. Thompson; Matthias J. Gutmann; Tobias Kramer; Dermot O'Hare; Chem.Commun. 49 (2013) 9755–; doi:10.1039/c3cc45889j

data_7109903
_publ_section_title
;
 Structural and theoretical studies of intermolecular dihydrogen bonding
 in [(C6F5)2(C6Cl5)B]-HH-[TMP]
;
_journal_name_full               Chem.Commun.
_journal_page_first              9755
_journal_paper_doi               10.1039/c3cc45889j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C18 H B Cl5 F10, C9 H20 N'
_chemical_formula_sum            'C27 H21 B Cl5 F10 N'
_chemical_formula_weight         737.53
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'From previously determined structure'
_atom_sites_solution_primary     'From previously determined structure'
_atom_sites_solution_secondary   'From previously determined structure'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.030(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.011(3)
_cell_length_b                   17.343(4)
_cell_length_c                   13.332(3)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    100(2)
_cell_volume                     2935.3(12)
_computing_cell_refinement       SXD2001
_computing_data_collection       SXD2001
_computing_data_reduction        SXD2001
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Refinement of known model'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.069
_diffrn_measured_fraction_theta_max 0.069
_diffrn_measurement_device_type  'SXD at ISIS neutron source'
_diffrn_measurement_method       'time-of-flight Laue diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation neutron source'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     Laue
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14355
_diffrn_reflns_theta_full        84.48
_diffrn_reflns_theta_max         84.48
_diffrn_reflns_theta_min         7.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Calculated using custom ISIS software program SXD-2001.
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          3.00
_exptl_crystal_size_min          2.00
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.365
_refine_ls_extinction_coef       0.00099(3)
_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   1.156
_refine_ls_hydrogen_treatment    anisotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         14355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+375.0044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2584
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                14355
_reflns_number_total             14355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45889j.txt
_cod_data_source_block           2-Neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2935.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109903