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_2002094
_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            'C11 H10 N2 O3 S'
_chemical_formula_weight         250.3
_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 (Sheldrick, 1976)'
_cell_angle_alpha                85.61(3)
_cell_angle_beta                 111.15(3)
_cell_angle_gamma                114.28(3)
_cell_formula_units_Z            2
_cell_length_a                   8.812(2)
_cell_length_b                   8.500(3)
_cell_length_c                   8.377(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    163
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11
_cell_volume                     531.5(3)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2188
_diffrn_reflns_theta_max         26.5
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.30
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         0.43
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1751
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(I)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1751
_reflns_number_total             2188
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            st1006.cif
_cod_data_source_block           st1006_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(I)' 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^(I)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        531.5
_cod_original_formula_sum        'C11 H10 N2 O3 S1'
_cod_database_code               2002094