Hydrogen evolution catalyzed by a cobalt complex containing an asymmetric Schiff-base ligand.
Armstrong, Jessica E.; Crossland, Patrick M.; Frank, Mariah A.; Van Dongen, Matthew J.; McNamara, William R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5430–5433; doi:10.1039/c5dt04924e

data_7038543
_publ_section_title
;
 Hydrogen evolution catalyzed by a cobalt complex containing an asymmetric
 Schiff-base ligand.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5430
_journal_page_last               5433
_journal_paper_doi               10.1039/c5dt04924e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H32 Co N6 O6, F6 P'
_chemical_formula_sum            'C26 H32 Co F6 N6 O6 P'
_chemical_formula_weight         728.47
_chemical_name_common            cwmwm06
_chemical_name_systematic        '[Co(L-NO2)2] PF6'
_chemical_properties_physical    'Air-sensitive, Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.571(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6853(13)
_cell_length_b                   20.835(2)
_cell_length_c                   14.5173(14)
_cell_measurement_reflns_used    4012
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.35
_cell_volume                     4126.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.485
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         1.784
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_crystal_colour            'dark red-orange'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+3.8227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3331
_reflns_number_total             4766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04924e2.cif
_cod_data_source_block           cwmwm06
_cod_depositor_comments          'Adding full bibliography for 7038543.cif.'
_cod_original_cell_volume        4126.3(7)
_cod_database_code               7038543
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              69140
_shelx_fab_checksum              96777