Two Lasalocid Sodium Salts
Shui, X.; Eggleston, D. S.; Acta Crystallographica Section C 51 (1995) 805–809; doi:10.1107/S0108270194010450

data_2003430
_publ_section_title
;
 Two Lasalocid Sodium Salts
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              805
_journal_page_last               809
_journal_paper_doi               10.1107/S0108270194010450
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'natural product'
_chemical_formula_structural     'Na (C34 H53 O8)'
_chemical_formula_sum            'C68 H106 Na2 O16'
_chemical_formula_weight         1235.58
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.286(3)
_cell_length_b                   12.286(3)
_cell_length_c                   45.744(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    222
_cell_measurement_theta_max      31
_cell_measurement_theta_min      30
_cell_volume                     6905(2)
_computing_cell_refinement
' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection
' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'MolEN LSFM (Fair, 1990)'
_computing_structure_solution    'direct methods (SHELXS86; Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            5484
_diffrn_reflns_theta_max         62.04
_diffrn_standards_decay_%        -2.12
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.173
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   'refined empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.1699
_refine_diff_density_min         -0.1008
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.763
_refine_ls_number_parameters     388
_refine_ls_number_reflns         2297
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0036F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          2297
_reflns_number_total             3224
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cr1138.cif
_cod_data_source_block           Compound_A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0036F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0036F~o~^4^]'.

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

2023-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         612.79
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C34 H53 Na1 O8'
_cod_database_code               2003430