The effect of pressure on the crystal structure of hexagonalL-cystine
Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.; Journal of Synchrotron Radiation 12 (2005) 598–607; doi:10.1107/S0909049505019850

data_1513331
_publ_section_title
;
 The effect of pressure on the crystal structure of hexagonalL-cystine
;
_journal_coeditor_code           XD5007
_journal_issue                   5
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              598
_journal_page_last               607
_journal_paper_doi               10.1107/S0909049505019850
_journal_volume                  12
_journal_year                    2005
_chemical_formula_moiety         'C6 H12 N2 O4 S2'
_chemical_formula_sum            'C6 H12 N2 O4 S2'
_chemical_formula_weight         240.30
_chemical_name_common            L-cystine
_chemical_name_systematic        'L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)'
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.31410(10)
_cell_length_b                   5.31410(10)
_cell_length_c                   54.291(3)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    293
_cell_measurement_theta_max      53
_cell_measurement_theta_min      9
_cell_volume                     1327.75(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.455
_diffrn_measured_fraction_theta_max 0.422
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Silicon (111)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6774
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4229
_diffrn_reflns_theta_full        25.309
_diffrn_reflns_theta_max         28.121
_diffrn_reflns_theta_min         4.492
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0538
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         458
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + 0.03 + 3.33P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                438
_reflns_number_total             492
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            xd5007sup1.cif
_cod_data_source_block           cystin23
_cod_database_code               1513331