Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> = even) β'-triacylglycerols
Van Langevelde, Arjen; Van Malssen, Kees; Driessen, René; Goubitz, Kees; Hollander, Frank; Peschar, René; Zwart, Peter; Schenk, Henk; Acta Crystallographica Section B 56 (2000) 1103–1111; doi:10.1107/S0108768100009927

data_2102199
_publ_section_title
;
 Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> =
 even) \b'-triacylglycerols
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1103
_journal_page_last               1111
_journal_paper_doi               10.1107/S0108768100009927
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C47 H90 O6'
_chemical_formula_weight         751.23
_chemical_melting_point          334
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   76.21(4)
_cell_length_b                   22.63(1)
_cell_length_c                   5.673(2)
_cell_measurement_temperature    295
_cell_volume                     9784(8)
_computing_cell_refinement       UnitCell
_computing_data_reduction        MRIA
_computing_molecular_graphics    PLATON
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.650515
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.49
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       NA0109_MPM
_pd_char_colour                  white
_pd_instr_location               ' ESRF BM16'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        37.908
_pd_meas_2theta_range_min        0.0
_pd_meas_number_of_points        12637
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        .003
_pd_proc_2theta_range_max        27.0
_pd_proc_2theta_range_min        2.07
_pd_proc_ls_background_function  polynomal
_pd_proc_ls_pref_orient_corr     ' 'Ahtee and Jarvinen''
_pd_proc_ls_profile_function     'split-type pseudo-Voigt'
_pd_proc_ls_prof_R_factor        7.9
_pd_proc_ls_prof_wR_factor       11.4
_pd_proc_wavelength              0.650515
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_thick              '1.5 mm'
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   2.92
_refine_ls_hydrogen_treatment    'calculated and kept fixed'
_refine_ls_number_parameters     775
_refine_ls_number_restraints     276
_refine_ls_R_Fsqd_factor         7.4
_refine_ls_R_I_factor            5.7
_cod_data_source_file            na0109.cif
_cod_data_source_block           MPM
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'room temperature' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_chemical_melting_point' value '334 K' was
changed to '334' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'room temperature' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_chemical_melting_point' value '334 K' was
changed to '334' - the value should be numeric and without a unit
designator.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2102199