Duclauxin Ethyl Acetate Solvate, 2C~29~H~22~O~11~.C~4~H~8~O~2~
Bryant, F. O.; Cutler, H. G.; Burla, M. C.; Newton, M. G.; Acta Crystallographica Section C 51 (1995) 437–440; doi:10.1107/S010827019400394X

data_2003284
_publ_contact_author
;
 M. Gary Newton
 Chemistry Department,
 University of Georgia,
 Athens, GA, 30602,
 USA
;
_publ_section_title
;
 Duclauxin Ethyl Acetate Solvate, 2C~29~H~22~O~11~.C~4~H~8~O~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              437
_journal_page_last               440
_journal_paper_doi               10.1107/S010827019400394X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        isolation
_chemical_formula_moiety         2C~29~H~22~O~11~,C~4~H~8~O~2~
_chemical_formula_sum            'C62 H52 O24'
_chemical_formula_weight         1181.08
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.100(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.179(1)
_cell_length_b                   12.075(1)
_cell_length_c                   17.963(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     2701.2(4)
_computing_cell_refinement
' Enraf-Nonius CAD4 Diffractometer Control (Enraf-Nonius, 1989)'
_computing_data_collection
' Enraf-Nonius CAD4 Diffractometer Control (Enraf-Nonius, 1989)'
_computing_data_reduction
' MolEN (Fair, 1990), TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material
' TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_refinement
' TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution
; SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi,
Burla, Polidori & Camalli, 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6858
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -0.22
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.54E-6
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.130
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          4675
_reflns_number_total             5833
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1086.cif
_cod_data_source_block           Duclauxin
_cod_depositor_comments
; Removing '(X)' marks from the data item '_atom_site_U_iso_or_equiv' 
value for correct value type. To confirm this we have consulted 
the original paper. 

Inesa Masyt\.e
2013-03-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2701.0(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003284