Monoanionic bis(carbene) pincer complexes featuring cobalt(I-III) oxidation states.
Ibrahim, Abdulrahman D.; Tokmic, Kenan; Brennan, Marshall R.; Kim, Dongyoung; Matson, Ellen M.; Nilges, Mark J.; Bertke, Jeffery A.; Fout, Alison R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9805–9811; doi:10.1039/c5dt04723d

data_7038039
_publ_section_title
;
 Monoanionic bis(carbene) pincer complexes featuring cobalt(I-III)
 oxidation states.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9805
_journal_page_last               9811
_journal_paper_doi               10.1039/c5dt04723d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
; 
C43 H38 Cl2 Co N5, 0.5(C6 H6), C H Cl3 
;
_chemical_formula_sum            'C47 H42 Cl5 Co N5'
_chemical_formula_weight         913.04
_chemical_name_systematic
; 
? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-22
_audit_creation_method
; 
Olex2 1.2 
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992) 
;
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.301(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.069(2)
_cell_length_b                   22.886(6)
_cell_length_c                   20.280(5)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      18.10
_cell_measurement_theta_min      2.20
_cell_volume                     4205.8(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics
; 
PUT ORTEP AND POV REF AND ALSO PUT THEM IN THE REF LIST ON TOP OF THIS FILE 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement
; 
SHELX-2014-6 (Sheldrick, 2014) 
Olex2 1.2.6 (Dolomanov et. al., 2009) 
;
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'profile data from \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_radiation_wavelength_id  BM27VSA1
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46522
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.96434
_exptl_absorpt_correction_T_min  0.87884
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1884
_exptl_crystal_id                BM27VSA1
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -6 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0373P)^2^+0.5413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                4381
_reflns_number_total             7747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04723d2.cif
_cod_data_source_block           bm27vsa1
_cod_depositor_comments
'Adding full bibliography for 7038039--7038044.cif.'
_cod_original_cell_volume        4206.0(18)
_cod_database_code               7038039
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C44(H44) 
2.b Aromatic/amide H refined with riding coordinates: 
 C17(H17), C15(H15), C11(H11), C6(H6), C25(H25), C10(H10), C18(H18), C23(H23), 
 C3(H3), C32(H32), C5(H5), C9(H9), C47(H47), C4(H4), C45(H45), C34(H34), 
 C46(H46), C16(H16), C41(H41), C39(H39), C42(H42), C43(H43), C40(H40) 
2.c Idealised Me refined as rotating group: 
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B, 
 H38C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C) 
;
_olex2_submission_special_instructions 'No special instructions were received'