Stability and decomposition of copper(i) boryl complexes: [(IDipp)Cu‒Bneop], [(IDipp*)Cu‒Bneop] and copper clusters
Drescher, Wiebke; Borner, Corinna; Kleeberg, Christian; New Journal of Chemistry 45 (2021) 14957–14964; doi:10.1039/D0NJ03166F

data_7059865
_publ_section_title
;
 Stability and decomposition of copper(i) boryl complexes:
 [(IDipp)Cu--Bneop], [(IDipp*)Cu--Bneop] and copper clusters
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14957
_journal_page_last               14964
_journal_paper_doi               10.1039/D0NJ03166F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C162 H216 Cu55 N12'
_chemical_formula_sum            'C162 H216 Cu55 N12'
_chemical_formula_weight         5826.16
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                72.233(6)
_cell_angle_beta                 61.343(6)
_cell_angle_gamma                82.045(6)
_cell_formula_units_Z            1
_cell_length_a                   18.5018(11)
_cell_length_b                   18.5259(12)
_cell_length_c                   19.1587(12)
_cell_measurement_reflns_used    15150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.62
_cell_measurement_theta_min      2.73
_cell_volume                     5487.4(7)
_computing_cell_refinement
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62742
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.998
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
     - Absorption correction using spherical harmonics
     - Frame scaling
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       prism
_exptl_crystal_F_000             2867
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         19165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1156P)^2^+7.3920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                13158
_reflns_number_total             19165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03166f2.cif
_cod_data_source_block           wo18ck
_cod_depositor_comments
'Adding full bibliography for 7059863--7059868.cif.'
_cod_database_code               7059865
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17223
_shelx_fab_checksum              21268