Structural properties of synthetic ionophore <i>GL</i>~2~<i>E</i>~4~ diastereomers, 18-membered cyclic lactone tetraepoxides, by X-ray crystal analyses: possible relation between crystal structure and Ca^2+^-transportation ability
Doi, M.; In, Y.; Nishino, T.; Ishida, T.; Inoue, M.; Shibuya, H.; Ohashi, K.; Narita, N.; Kitagawa, I.; Acta Crystallographica Section B 51 (1995) 1045–1050; doi:10.1107/S0108768195004678

data_2101384
_publ_section_title
;
 Structural properties of synthetic ionophore <i>GL</i>~2~<i>E</i>~4~
 diastereomers, 18-membered cyclic lactone tetraepoxides, by X-ray
 crystal analyses: possible relation between crystal structure and
 Ca^2+^-transportation ability
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1045
_journal_page_last               1050
_journal_paper_doi               10.1107/S0108768195004678
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H28 O8'
_chemical_formula_weight         396.42
_chemical_name_common            GL2E4-4
_chemical_name_systematic        GL2E4-2-1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                107.76(3)
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                100.56(3)
_cell_formula_units_Z            1
_cell_length_a                   10.649(4)
_cell_length_b                   8.559(4)
_cell_length_c                   5.734(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      20.7
_cell_volume                     487.7(4)
_computing_cell_refinement       'IBM PC/AT'
_computing_data_collection       'IBM PC/AT'
_computing_data_reduction        'IBM PC/AT'
_computing_molecular_graphics    'VAXstation 3100'
_computing_publication_material  'VAXstation 3100'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'RIGAKU AFC-5'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotated anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0080
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1793
_diffrn_reflns_theta_max         65.12
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        0.978
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.1889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1245
_refine_ls_wR_factor_obs         0.1231
_reflns_number_observed          1563
_reflns_number_total             1669
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as0679.cif
_cod_data_source_block           GL2E4-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.1889P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0668P)^2^+0.1889P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        487.7(3)
_cod_database_code               2101384