Terpene Dispersion Energy Donor Ligands in Borane Complexes
Mears, Kristian; Kutzleb, Michelle; Stennett, Cary; Fettinger, James C.; Kaseman, Derrick; Yu, Ping; Vasko, Petra; Power, Philip P.; Chemical Communications  (2022) –; doi:10.1039/D2CC04203G

data_7130517
_publ_section_title
;
 Terpene Dispersion Energy Donor Ligands in Borane Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04203G
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H60 B P'
_chemical_formula_sum            'C33 H60 B P'
_chemical_formula_weight         498.59
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-06-18 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.590(2)
_cell_length_b                   18.590(2)
_cell_length_c                   7.7698(9)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.91
_cell_volume                     2325.4(4)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5548
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       Needle
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.859
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details
; 
 Flack x determined using 956 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.7033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                2120
_reflns_number_total             2144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04203g2.cif
_cod_data_source_block           MF106FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2325.5(6)
_cod_database_code               7130517
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              65946
_shelx_hkl_checksum              1864