Structure of mono-acid even-numbered β-triacylglycerols
A.J. van Langevelde; Acta Crystallographica Section B 55 (1999) 114–122; doi:10.1107/S0108768198009392

data_2003033
_publ_contact_author
; A.J. van Langevelde
Laboratory for Crystallography
Institute for Moleculare Chemistry (IMC),
Universiteit van Amsterdam,
Nieuwe Achtergracht 166,
1018 WV Amsterdam
The Netherlands
;
_publ_section_title
;
 Structure of mono-acid even-numbered \b-triacylglycerols
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              114
_journal_page_last               122
_journal_paper_doi               10.1107/S0108768198009392
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C51 H98 O6'
_chemical_formula_sum            'C51 H98 O6'
_chemical_formula_weight         807.33
_chemical_melting_point          339
_chemical_name_common            tripalmitin
_chemical_name_systematic        1,2,3-trihexadecanoyl-glycerol
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                84.662(7)
_cell_angle_beta                 86.970(10)
_cell_angle_gamma                79.770(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4514(8)
_cell_length_b                   11.9450(10)
_cell_length_c                   40.482(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    243
_cell_measurement_theta_max      41.5
_cell_measurement_theta_min      39
_cell_volume                     2581.1(5)
_computing_cell_refinement       'Local program CELCON'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'xtal_ADDREF (Hall et al., 1995)'
_computing_molecular_graphics    'xtal_ORTEP (Hall et al., 1995)'
_computing_publication_material  'xtal_BONDLA_CIFIO (Hall et al., 1995)'
_computing_structure_refinement  'xtal_CRYLSQ (Hall et al., 1995)'
_computing_structure_solution    'CRUNCH (de Gelder et al., 1993)'
_diffrn_ambient_temperature      243
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            10591
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
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_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       'plank shaped'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
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_refine_ls_abs_structure_details none
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'H-atom x,y,z,U refined, restrained at 0.96 \%A'
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_refine_ls_R_factor_obs          .078
_refine_ls_shift/esd_max         .012
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(10+0.01*(\sF~o~)^2^+0.001/(\sF~o~))
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1
_refine_ls_wR_factor_obs         .071
_reflns_number_observed          4491
_reflns_number_total             10591.000000000
_reflns_observed_criterion       I~net~>2.5\s(I~net)~
_cod_data_source_file            na0087.cif
_cod_data_source_block           B-PPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/(10+0.01*(\sF~o~)^2^+0.001/(\sF~o~))' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1/(10+0.01*(\sF~o~)^2^+0.001/(\sF~o~))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003033