A hydrate of the sodium salt of a penem carboxylic acid
Oyama, Yoshiaki; Imajo, Seiichi; Tanaka, Rie; Ishiguro, Masaji; Acta Crystallographica Section C 50 (1994) 1254–1256; doi:10.1107/S0108270194002532

data_2009929
_publ_contact_author
;
Masaji Ishiguro
Suntory Institute for Biomedical Research,
Shimamoto, Mishima, Osaka 618, Japan
;
_publ_section_title
;
 A hydrate of the sodium salt of a penem carboxylic acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1254
_journal_page_last               1256
_journal_paper_doi               10.1107/S0108270194002532
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Na2 C24 H28 N2 O10 S2,  5(H2 O)'
_chemical_formula_sum            'C24 H38 N2 Na2 O15 S2'
_chemical_formula_weight         704.6
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2080(10)
_cell_length_b                   32.454(2)
_cell_length_c                   5.495(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      19
_cell_volume                     1642.1(9)
_computing_cell_refinement       'AFC5 software (Rigaku Corporation, 1984)'
_computing_data_collection       'AFC5 software (Rigaku Corporation, 1984)'
_computing_data_reduction        'RASA-5p software (Rigaku Corporation, 1984)'
_computing_molecular_graphics
;
ORTEP (Johnson, C. K., 1965)
PLUTO (Motherwell, W. D. S., 1978)
;
_computing_structure_refinement  'RASA-5p software (Rigaku Corporation, 1984)'
_computing_structure_solution    'MULTAN84 (Main, P. et al., 1984)'
_diffrn_measurement_device       'RIGAKU AFC5'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1606
_diffrn_reflns_theta_max         63
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    'Hydrogen treatment: none'
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1592
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         4.84
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+0.02081F~o~+0.0049F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.110
_reflns_number_observed          1592
_reflns_number_total             1606
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1108.cif
_cod_data_source_block           default
_cod_depositor_comments
;

    Replacing symmetry operators
        -x,-y+1,z
        -x+1,-y+1,z
        x+1,y,z-1
        x,y,z-1
        -x+1,-y+1,z-1
    with
        -x,-y,z
        1/2-x,1/2+y,-z
        1/2+x,1/2-y,-z
    in '_symmetry_equiv_pos_as_xyz' loop, because:

    a) Old symmetry operators constituted 'P 1 1 2' spacegroup, which is
       different from the one that is specified by publication authors;

    b) Fixed set of symmetry operators are full set of 'P 21 21 2'
       spacegroup symmetry operators;

    c) Reconstruction of cell using old symmetry operators resulted in
       voids of at most 7 angstroms in diameter;

    d) Reconstruction of cell using fixed set of symmetry operators
       results in no voids wider than 3 angstroms in diameter.

    Andrius Merkys
    2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)+0.02081F~o~+0.0049F~o~^2^]' 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~)+0.02081F~o~+0.0049F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H19 N Na O7.5 S'
_cod_original_formula_weight         352.3
_cod_original_formula_moiety         'Na 1+, C12 H14 N O5 S 1-,  5/2H2 O'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1642.1(10)
_cod_database_code               2009929