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_7151360
_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            'C18 H16 Fe'
_chemical_formula_weight         288.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.295(3)
_cell_length_b                   18.220(8)
_cell_length_c                   20.779(7)
_cell_measurement_temperature    188(2)
_cell_volume                     2748.3(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3915
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.057
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_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0931
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_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+5.2012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1308
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          2424
_reflns_number_total             3593
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b209285a.txt
_cod_data_source_block           h
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+5.2012P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+5.2012P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2748.6(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7151360