High-pressure polymorphism in <small>L</small>-cysteine: the crystal structures of <small>L</small>-cysteine-III and <small>L</small>-cysteine-IV
Moggach, Stephen A.; Allan, David R.; Clark, Stewart J.; Gutmann, Matthias J.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay; Acta Crystallographica Section B 62 (2006) 296–309; doi:10.1107/S0108768105038802

data_2100423
_publ_contact_author_name        'Stephen A. Moggach'
_publ_section_title
;
 High-pressure polymorphism in <small>L</small>-cysteine: the crystal
 structures of <small>L</small>-cysteine-III and
 <small>L</small>-cysteine-IV
;
_journal_coeditor_code           BS5023
_journal_date_accepted           2005-11-22
_journal_date_recd_electronic    2005-09-20
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              296
_journal_page_last               309
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768105038802
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C3 H7 N1 O2 S1'
_chemical_formula_sum            'C3 H7 N O2 S'
_chemical_formula_weight         121.16
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     geom
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 94.897(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.105(3)
_cell_length_b                   5.4420(8)
_cell_length_c                   10.916(4)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    293
_cell_measurement_theta_max      37
_cell_measurement_theta_min      8
_cell_volume                     479.7(3)
_computing_cell_refinement       'SAINT '
_computing_data_collection       'SMART '
_computing_data_reduction        'SAINT '
_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 0.534
_diffrn_measured_fraction_theta_max 0.427
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.166
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            937
_diffrn_reflns_theta_full        17.415
_diffrn_reflns_theta_max         23.220
_diffrn_reflns_theta_min         3.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1464
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         395
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.2027
_refine_ls_R_factor_gt           0.1437
_refine_ls_shift/su_max          0.000045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 2.10 0.669 1.21
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3324
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                395
_reflns_number_total             613
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            bs5023.cif
_cod_data_source_block           cys417
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        479.7(2)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C3 H7 N1 O2 S1'
_cod_database_code               2100423