Counterions Influence Reactivity of Metal Ions with Cysteinyldopa Model Compounds
Yohannes T. Tesema; David M. Pham; Katherine J. Franz; Inorganic Chemistry 47 (2008) 1087–1095; doi:10.1021/ic701889w

data_4304383
_publ_contact_author_address
;
Department of Chemistry, Duke University, 
Box 90346, Durham, North Carolina 27708
;
_publ_contact_author_email       katherine.franz@duke.edu
_publ_contact_author_fax         '+1 919 660 1605'
_publ_contact_author_name        'Katherine J. Franz'
_publ_contact_author_phone       '+1 919 660 1541'
_publ_section_title
;
Counterions Influence Reactivity of Metal Ions with Cysteinyldopa Model
Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1087
_journal_page_last               1095
_journal_paper_doi               10.1021/ic701889w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H44 N2 O6 S2, C2 O0.50, H2 O'
_chemical_formula_sum            'C36 H46 N2 O7.5 S2'
_chemical_formula_weight         690.87
_chemical_name_common            (bi-zine)*Et2O*2(H2O)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 107.672(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.489(4)
_cell_length_b                   10.4012(11)
_cell_length_c                   21.616(2)
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.19
_cell_volume                     7602.5(14)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II 2.0 Rev.2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.12A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA Apex II'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5436
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            'Brown '
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                2872
_reflns_number_total             5436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic701889w-file002_3.cif
_cod_data_source_block           4932
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        7602.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H46 N2 O7.50 S2'
_cod_database_code               4304383