Synthesis and Structural Characteristics of Discrete Organoboron and Organoaluminum Hydrides Incorporating Bulky Eind Groups
Murosaki, Takahiro; Kaneda, Shohei; Maruhashi, Ryota; Sadamori, Kazuya; Shoji, Yoshiaki; Tamao, Kohei; Hashizume, Daisuke; Hayakawa, Naoki; Matsuo, Tsukasa; Organometallics 35 (2016) 3397–; doi:10.1021/acs.organomet.6b00633

data_4089015
_publ_section_title
;
 Synthesis and Structural Characteristics of Discrete Organoboron and
 Organoaluminum Hydrides Incorporating Bulky Eind Groups
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3397
_journal_paper_doi               10.1021/acs.organomet.6b00633
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C56 H94 B2'
_chemical_formula_sum            'C56 H94 B2'
_chemical_formula_weight         788.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.983(4)
_cell_angle_beta                 90.176(3)
_cell_angle_gamma                94.192(4)
_cell_formula_units_Z            6
_cell_length_a                   12.396(2)
_cell_length_b                   23.243(4)
_cell_length_c                   26.501(5)
_cell_measurement_reflns_used    17569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8174
_cell_measurement_theta_min      2.2484
_cell_volume                     7541(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR2011
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-10 with Saturn724+ CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            112149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Numabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       Block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         26553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+3.6335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18271
_reflns_number_total             26553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00633_si_002.cif
_cod_data_source_block           4_I_Eind2B2H4at100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7540(2)
_cod_database_code               4089015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              97618
_shelx_hkl_checksum              66175