C20H20O5
Ward, Robert S.; Harman, Mary; Hursthouse, Michael B.; Crystal Structure Report Archive  (1992) 1021–; doi:

data_1519121
_publ_section_title
;
 C20H20O5
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1021
_journal_year                    1992
_chemical_formula_sum            'C20 H20 O5'
_chemical_formula_weight         440.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.55
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.700
_cell_length_b                   10.470
_cell_length_c                   16.580
_cell_measurement_temperature    293(2)
_cell_volume                     1682.181
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.350
_diffrn_measured_fraction_theta_max 0.350
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.2143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2347
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             720
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.484
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.484
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                662
_reflns_number_total             1075
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1021.cif
_cod_data_source_block           s80
_cod_depositor_comments
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Citation :
Ward, Robert S. and Harman, Mary and Hursthouse, Michael B. (1992) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1021)

http://ecrystals.chem.soton.ac.uk/1021/

2017-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1682.2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C80 H80 O20'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1361.44
_cod_database_code               1519121