3,3'-Selenobis(propionic acid)
Doudin, Khaled I.; Songstad, Jon; Törnroos, Karl W.; Acta Crystallographica Section C 57 (2001) 439–440; doi:10.1107/S0108270100021077

data_2011898
_publ_section_title
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 3,3'-Selenobis(propionic acid)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              439
_journal_page_last               440
_journal_paper_doi               10.1107/S0108270100021077
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H10 O4 Se'
_chemical_formula_sum            'C6 H10 O4 Se'
_chemical_formula_weight         225.10
_chemical_melting_point          421.15
_chemical_name_systematic
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3,3'-Selenobis(propionic acid)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5981(3)
_cell_length_b                   5.1355(2)
_cell_length_c                   18.2159(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.24
_cell_volume                     804.33(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253.0(10)
_diffrn_measured_fraction_theta_full .965
_diffrn_measurement_device_type  'Bruker AXS SMART 2K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0227
_diffrn_reflns_av_sigmaI/netI    .0122
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13334
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  .72432
_exptl_absorpt_correction_T_min  .2960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat prism'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .325
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .0688
_refine_diff_density_max         .426
_refine_diff_density_min         -.538
_refine_ls_extinction_coef       .0075(9)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          .0335
_refine_ls_R_factor_gt           .0232
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0612
_reflns_number_gt                1149
_reflns_number_total             1481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '148\% C' was changed to '421.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '148\% C' was changed to '421.15' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2011898
_cod_database_fobs_code          2011898