Structural Insights into Ligand Dynamics: Correlated Oxygen and Picket Motion in Oxycobalt Picket Fence Porphyrins
Jianfeng Li; Bruce C. Noll; Allen G. Oliver; W. Robert Scheidt; Journal of the American Chemical Society 134 (2012) 10595–10606; doi:10.1021/ja303475a

data_4118141
_publ_section_title
;
 Structural Insights into Ligand Dynamics: Correlated Oxygen and Picket
 Motion in Oxycobalt Picket Fence Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10595
_journal_page_last               10606
_journal_paper_doi               10.1021/ja303475a
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C75 H78 Co N10 O6'
_chemical_formula_weight         1274.40
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.082(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.464(2)
_cell_length_b                   19.165(2)
_cell_length_c                   18.3257(18)
_cell_measurement_temperature    100(2)
_cell_volume                     6484.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22748
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8967
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.301
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+77.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2848
_refine_ls_wR_factor_ref         0.2974
_reflns_number_gt                4647
_reflns_number_total             5750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303475a_si_007.cif
_cod_data_source_block           jfli35_0m
_cod_original_cell_volume        6484.8(13)
_cod_database_code               4118141