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

data_2003431
_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) (O(C2H5)2)'
_chemical_formula_sum            'C38 H63 Na O9'
_chemical_formula_weight         686.91
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 99.79(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.90(1)
_cell_length_b                   17.20(2)
_cell_length_c                   17.90(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    218
_cell_measurement_theta_max      21
_cell_measurement_theta_min      19
_cell_volume                     3914(10)
_computing_cell_refinement
' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection
' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction
' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18136
_diffrn_reflns_theta_max         28.07
_diffrn_standards_decay_%        7.38
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          1.40
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.7633
_refine_diff_density_min         -0.0560
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.857
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7770
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.007
_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         0.060
_reflns_number_observed          7770
_reflns_number_total             9774
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cr1138.cif
_cod_data_source_block           Compound_B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (95
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (399 times).

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

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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C38 H63 Na1 O9'
_cod_database_code               2003431