Fixation of Zinc(II) Ion to Dioxygen in a Highly Deformed Porphyrin: Implications for the Oxygen Carrier Mechanism of Distorted Heme.
Zhou, Zaichun; Zhou, Xiaochun; Liu, Qiuhua; Zhang, Xi; Liu, Haomin; Organic letters 17 (2015) 4078–4081; doi:10.1021/acs.orglett.5b02010

data_1555214
_publ_section_title
;
 Fixation of Zinc(II) Ion to Dioxygen in a Highly Deformed Porphyrin:
 Implications for the Oxygen Carrier Mechanism of Distorted Heme.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4078
_journal_page_last               4081
_journal_paper_doi               10.1021/acs.orglett.5b02010
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C67 H71 N4 O5 Zn'
_chemical_formula_weight         1077.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                89.3681(19)
_cell_angle_beta                 83.194(2)
_cell_angle_gamma                89.522(2)
_cell_formula_units_Z            8
_cell_length_a                   16.9996(5)
_cell_length_b                   24.3355(6)
_cell_length_c                   32.7331(8)
_cell_measurement_reflns_used    19404
_cell_measurement_temperature    115(4)
_cell_measurement_theta_max      71.2750
_cell_measurement_theta_min      3.3210
_cell_volume                     13444.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(4)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            100223
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.9339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2897
_refine_ls_number_reflns         48061
_refine_ls_number_restraints     10212
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                29908
_reflns_number_total             48061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02010_si_003.cif
_cod_data_source_block           2-Zn
_cod_depositor_comments
;

2022-11-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C268 H284 N16 O20 Zn4'
_cod_original_formula_weight         4310.59
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1555214