Detection of Homocysteine and Cysteine
Weihua Wang; Oleksandr Rusin; Xiangyang Xu; Kyu Kwang Kim; Jorge O. Escobedo; Sayo O. Fakayode; Kristin A. Fletcher; Mark Lowry; Corin M. Schowalter; Candace M. Lawrence; Frank R. Fronczek; Isiah M. Warner; Robert M. Strongin; Journal of the American Chemical Society 127 (2005) 15949–15958; doi:10.1021/ja054962n

data_4112058
_publ_section_title
;
 Detection of Homocysteine and Cysteine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15949
_journal_page_last               15958
_journal_paper_doi               10.1021/ja054962n
_journal_volume                  127
_journal_year                    2005
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C22 H12 O7, 0.5(C3 H6 O)'
_chemical_formula_sum            'C23.5 H15 O7.5'
_chemical_formula_weight         417.36
_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
_cell_angle_beta                 91.407(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.388(6)
_cell_length_b                   7.897(2)
_cell_length_c                   24.479(9)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    105
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     3747(2)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'direct_methods (SIR, Altomare, et al., 1994)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10686
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.23
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.120
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+1.1371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                2255
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja054962nsi20050723_053152.cif
_cod_data_source_block           6a
_cod_original_cell_volume        3746.8(18)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C23.50 H15 O7.50'
_cod_database_code               4112058