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_2101383
_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            GL2E4-2
_chemical_name_systematic        GL2E4-1-1
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3720(10)
_cell_length_b                   10.206(2)
_cell_length_c                   31.085(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      21.3
_cell_volume                     2021.5(6)
_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         'rotary anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2029
_diffrn_reflns_theta_max         65.11
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0.962
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.993
_refine_ls_goodness_of_fit_obs   0.964
_refine_ls_hydrogen_treatment    ride_on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      0.964
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         -0.055
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.4507P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1092
_refine_ls_wR_factor_obs         0.0958
_reflns_number_observed          1703
_reflns_number_total             2029
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as0679.cif
_cod_data_source_block           GL2E4-2
_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 
;
_cod_database_code               2101383