A modular approach toward regulating the secondary coordination sphere of metal ions: differential dioxygen activation assisted by intramolecular hydrogen bonds.
Lucas, Robie L; Zart, Matthew K; Mukherjee, Jhumpa; Murkerjee, Jhumpa; Sorrell, Thomas N; Powell, Douglas R; Borovik, A S; Journal of the American Chemical Society 128 (2006) 15476–15489; doi:10.1021/ja063935+

data_4101387
_publ_section_title
;
 A modular approach toward regulating the secondary coordination sphere
 of metal ions: differential dioxygen activation assisted by
 intramolecular hydrogen bonds.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15476
_journal_page_last               15489
_journal_paper_doi               10.1021/ja063935+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
; 
 K 1+, (C17 H32 Co N5 O3) 1-, (C4 H9 N O)0.5, (C4 H10 O)0.25, 
 (H2 O)0.25 
;
_chemical_formula_sum            'C20 H39.5 Co K N5.5 O4'
_chemical_formula_weight         519.10
_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                88.622(6)
_cell_angle_beta                 83.727(5)
_cell_angle_gamma                86.822(6)
_cell_formula_units_Z            8
_cell_length_a                   10.918(2)
_cell_length_b                   16.900(4)
_cell_length_c                   29.431(6)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.18
_cell_volume                     5389(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.1451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33998
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.7339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         20403
_refine_ls_number_restraints     659
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2661
_reflns_number_gt                10378
_reflns_number_total             20403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063935+si20060605_023522.cif
_cod_data_source_block           03127
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H39.50 Co K N5.50 O4'
_cod_database_code               4101387