Structures of perfragilin A and B
Rizvi, S. K.; Hossain, M. B.; van der Helm, D.; Acta Crystallographica Section C 49 (1993) 151–154; doi:10.1107/S0108270192008709

data_2002095
_publ_section_title
;
 Structures of perfragilin A and B
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              151
_journal_page_last               154
_journal_paper_doi               10.1107/S0108270192008709
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H11 N O3 S2'
_chemical_formula_weight         281.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                111.22(2)
_cell_angle_beta                 99.70(2)
_cell_angle_gamma                102.24(2)
_cell_formula_units_Z            2
_cell_length_a                   6.915(2)
_cell_length_b                   9.860(3)
_cell_length_c                   9.924(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    163
_cell_measurement_theta_max      42
_cell_measurement_theta_min      22
_cell_volume                     593.7(3)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2408
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.94
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       'Thick plate'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         0.42
_refine_ls_goodness_of_fit_obs   2.41
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2267
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          2267
_reflns_number_total             2408
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            st1006.cif
_cod_data_source_block           st1006_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        593.7
_cod_original_formula_sum        'C12 H11 N1 O3 S2'
_cod_database_code               2002095