Ligand-enabled and magnesium-activated hydrogenation with earth-abundant cobalt catalysts
Han, Bo; Zhang, Miaomiao; Jiao, Hongmei; Ma, Haojie; Wang, Jijiang; Zhang, Yuqi; RSC Advances 11 (2021) 39934–39939; doi:10.1039/D1RA07266H

data_7244079
_publ_section_title
;
 Ligand-enabled and magnesium-activated hydrogenation with earth-abundant
 cobalt catalysts
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              39934
_journal_page_last               39939
_journal_paper_doi               10.1039/D1RA07266H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C28 H30'
_chemical_formula_weight         366.52
_chemical_name_systematic
9,10-di-p-tolyl-1,2,3,4,5,6,7,8-octahydroanthracene
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1zrswd
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-27 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.635(6)
_cell_angle_beta                 97.722(6)
_cell_angle_gamma                106.198(4)
_cell_formula_units_Z            2
_cell_length_a                   9.427(2)
_cell_length_b                   11.348(3)
_cell_length_c                   11.761(5)
_cell_measurement_reflns_used    1096
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.34
_cell_volume                     1072.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5417
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1252P)^2^+0.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                2460
_reflns_number_total             3772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra07266h2.cif
_cod_data_source_block           xb1341
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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        1072.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7244079