Cobalt Complexes Containing Pendant Amines in the Second Coordination Sphere as Electrocatalysts for H2Production
Fang, Ming; Wiedner, Eric S.; Dougherty, William G.; Kassel, W. Scott; Liu, Tianbiao; DuBois, Daniel L.; Bullock, R. Morris; Organometallics 33 (2014) 5820–; doi:10.1021/om5004607

data_4083848
_publ_section_title
;
 Cobalt Complexes Containing Pendant Amines in the Second Coordination
 Sphere as Electrocatalysts for H2Production
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5820
_journal_paper_doi               10.1021/om5004607
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C35 H40 B Co F9 N2 P2'
_chemical_formula_weight         791.37
_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                76.569(17)
_cell_angle_beta                 81.969(16)
_cell_angle_gamma                76.613(17)
_cell_formula_units_Z            2
_cell_length_a                   8.272(2)
_cell_length_b                   10.327(3)
_cell_length_c                   20.825(6)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.49
_cell_volume                     1676.3(8)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.1357
_diffrn_reflns_av_sigmaI/netI    0.3557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29151
_diffrn_reflns_theta_full        33.59
_diffrn_reflns_theta_max         33.59
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         12739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.2684
_refine_ls_R_factor_gt           0.0780
_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^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                4107
_reflns_number_total             12739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5004607_si_002.cif
_cod_data_source_block           pnl151_Co(II)CpC6F5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1676.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083848