High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands
Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J.; ACS Catalysis 5 (2015) 622–; doi:10.1021/cs501639r

data_4512512
_publ_section_title
;
 High-Activity Cobalt Catalysts for Alkene Hydroboration with
 Electronically Responsive Terpyridine and \a-Diimine Ligands
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              622
_journal_paper_doi               10.1021/cs501639r
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C37 H56 Co N3 Si'
_chemical_formula_weight         629.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8016(2)
_cell_length_b                   12.0498(2)
_cell_length_c                   18.7953(2)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.53
_cell_volume                     3571.93(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_theta_full        63.68
_diffrn_reflns_theta_max         63.68
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.049
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_refine_diff_density_max         0.226
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_refine_ls_R_factor_all          0.0282
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                5483
_reflns_number_total             5800
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cs501639r_si_002.cif
_cod_data_source_block           wnp14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512512--4512516.cif.
;
_cod_original_cell_volume        3571.93(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4512512