Structure of pentaerythritol tetrabenzoate
Bormann, L. M.; Baughman, R. G.; Mumba, P.; Meloan, C. E.; Acta Crystallographica Section C 49 (1993) 1982–1985; doi:10.1107/S0108270193003579

data_2001240
_publ_section_title
;
 Structure of pentaerythritol tetrabenzoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1982
_journal_page_last               1985
_journal_paper_doi               10.1107/S0108270193003579
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C33 H28 O8'
_chemical_formula_weight         552.58
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
; Hanson, Herman, Lea & Skillman (1964) (non-H) and
Stewart, Davidson & Simpson (1965) (H)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 100.87(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.498(4)
_cell_length_b                   18.723(5)
_cell_length_c                   12.680(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288
_cell_measurement_theta_max      44.5
_cell_measurement_theta_min      20.6
_cell_volume                     2913.9(14)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7751
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.48
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2074
_refine_ls_R_factor_obs          0.052
_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         0.033
_reflns_number_observed          2074
_reflns_number_total             3875
_reflns_observed_criterion       'F>=3\sF and I>=3\sI'
_cod_data_source_file            cd1019.cif
_cod_data_source_block           cd1019_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        2914.0(10)
_cod_database_code               2001240