Transmetallation from CCC-NHC pincer Zr complexes in the synthesis of air-stable CCC-NHC pincer Co(iii) complexes and initial hydroboration trials.
Reilly, Sean W.; Webster, Charles Edwin; Hollis, T. Keith; Valle, Henry U.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2823–2828; doi:10.1039/c5dt04752h

data_7038108
_publ_section_title
;
 Transmetallation from CCC-NHC pincer Zr complexes in the synthesis of
 air-stable CCC-NHC pincer Co(iii) complexes and initial hydroboration
 trials.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2823
_journal_page_last               2828
_journal_paper_doi               10.1039/c5dt04752h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H33 Cl3 Co I N4 O2'
_chemical_formula_sum            'C26 H33 Cl3 Co I N4 O2'
_chemical_formula_weight         725.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.144(2)
_cell_angle_beta                 99.879(2)
_cell_angle_gamma                110.932(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4464(3)
_cell_length_b                   10.4389(4)
_cell_length_c                   18.6009(7)
_cell_measurement_reflns_used    3705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.939
_cell_measurement_theta_min      2.243
_cell_volume                     1493.13(10)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX-II v2014-5.0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_laue_measured_fraction_full 0.923
_diffrn_reflns_laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8785
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.7253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldick, 2013)'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+4.4324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4578
_reflns_number_total             5318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04752h2.cif
_cod_data_source_block           SWR278
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038107--7038108.cif.
;
_cod_database_code               7038108
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.894
_diffrn_source_monochromator     graphite
_shelxl_version_number           2014-3
_shelx_res_checksum              4076