Low-coordinate cobalt(II) terphenyl complexes: precursors to sterically encumbered ketones
Benjamin M. Gridley; Alexander J. Blake; Adrienne L. Davis; William Lewis; Graeme J. Moxey; Deborah L. Kays; Chem.Commun. 48 (2012) 8910–; doi:10.1039/c2cc34525k

data_7108247
_publ_section_title
;
 Low-coordinate cobalt(II) terphenyl complexes: precursors to sterically
 encumbered ketones
;
_journal_name_full               Chem.Commun.
_journal_page_first              8910
_journal_paper_doi               10.1039/c2cc34525k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C50 H50 O2, 0.75(C6 H14)'
_chemical_formula_sum            'C54.5 H60.5 O2'
_chemical_formula_weight         747.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.232(1)
_cell_angle_beta                 76.587(1)
_cell_angle_gamma                80.784(1)
_cell_formula_units_Z            2
_cell_length_a                   12.8018(9)
_cell_length_b                   13.2388(9)
_cell_length_c                   13.6583(10)
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.26
_cell_volume                     2217.8(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19501
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             807
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.19
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0725P)^2^+0.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.168
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                7129
_reflns_number_total             9934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc34525k.txt
_cod_data_source_block           obg2cb
_cod_database_code               7108247
_nottingham_internal_coll_name   OBG2CB
_nottingham_internal_coll_number 10604
_nottingham_internal_coll_client BG/DLK
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_time 40
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   BMG
_nottingham_internal_coll_date   10/08/2011
_nottingham_internal_process_user BMG
_nottingham_internal_process_date 11/08/2011
_nottingham_internal_solution_user BMG
_nottingham_internal_solution_date 11/8/2011
_nottingham_internal_refinement_user BMG
_nottingham_internal_refinement_date 18/06/12