Alkylation of Inorganic Oxo Compounds and Insights on Preventing DNA Damage
Elizabeth E. Hamilton; Phillip E. Fanwick; Jonathan J. Wilker; Journal of the American Chemical Society 128 (2006) 3388–3395; doi:10.1021/ja056568v

data_4110459
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Alkylation of Inorganic Oxo Compounds and Insights on Preventing DNA
 Damage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3388
_journal_page_last               3395
_journal_paper_doi               10.1021/ja056568v
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C1 H2 O8 Se2,O4 Se1,3(C24 H20 P1)'
_chemical_formula_sum            'C73 H62 O12 P3 Se3'
_chemical_formula_weight         1461.10
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             26-07-05
_audit_creation_method           SHELXL_and_local_programs
_audit_update_record             ' ?'
_cell_angle_alpha                79.479(4)
_cell_angle_beta                 82.355(3)
_cell_angle_gamma                67.324(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2388(6)
_cell_length_b                   14.2154(10)
_cell_length_c                   22.1303(11)
_cell_measurement_reflns_used    48645
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3199.8(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.8672
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48645
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.6607
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         3.13
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         11244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0984P)^2^+10.1954P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.179
_refine_ls_wR_factor_ref         0.189
_reflns_number_gt                8741
_reflns_number_total             11244
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja056568vsi20050924_075301.cif
_cod_data_source_block           4BH20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4110459