Ring-strain effects on the oxidation potential of enediynes and enediyne complexes
Baldridge, Kim K.; Donovan-Merkert, Bernadette T.; O'Connor, Joseph M.; Lee, Linda I.; Closson, Adam; Fandrick, Daniel; Tran, Tuan; Bunker, Kevin D.; Fouzi, Mouffouk; Gantzel, Peter; Organic & Biomolecular Chemistry 1 (2003) 763–; doi:10.1039/b209285a

data_7151362
_publ_section_title
;
 Ring-strain effects on the oxidation potential of enediynes and
 enediyne complexes
;
_journal_issue                   5
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              763
_journal_paper_doi               10.1039/b209285a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C19 H18 Fe'
_chemical_formula_weight         302.18
_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                107.38(4)
_cell_angle_beta                 91.75(5)
_cell_angle_gamma                103.08(5)
_cell_formula_units_Z            4
_cell_length_a                   10.055(7)
_cell_length_b                   11.047(6)
_cell_length_c                   14.409(8)
_cell_measurement_temperature    186(2)
_cell_volume                     1479.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_correction_T_min  0.5395
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.8366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3751
_reflns_number_total             4904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209285a.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1479.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151362