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_2102198
_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            'C35 H66 O6'
_chemical_formula_weight         582.91
_chemical_melting_point          311
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   57.368(1)
_cell_length_b                   22.783(1)
_cell_length_c                   5.6945(5)
_cell_measurement_temperature    293
_cell_volume                     7442.8(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    PLATON
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    Shake-and-Bake
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.936
_diffrn_measurement_device_type  'Siemens CCD camera'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .5061
_diffrn_reflns_av_R_equivalents  .21
_diffrn_reflns_av_sigmaI/netI    .162
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5706
_diffrn_reflns_reduction_process 'powder Lp applied'
_diffrn_reflns_theta_max         15.69
_diffrn_reflns_theta_min         .68
_exptl_absorpt_coefficient_mu    0.036
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.04
_exptl_crystal_description       needle
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.202
_refine_ls_extinction_coef       8731(1494)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.547
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    'calculated and kept fixed with U = 0.1 \%A^2^'
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         824
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          .312
_refine_ls_R_factor_gt           .175
_refine_ls_shift/su_max          .252
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .323
_refine_ls_wR_factor_ref         .165
_reflns_d_resolution_high        .936
_reflns_d_resolution_low         21.085
_reflns_limit_h_max              52
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                1642
_reflns_number_total             1642
_reflns_threshold_expression     F>3.50\s(F)
_cod_data_source_file            na0109.cif
_cod_data_source_block           CLC
_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:

'_chemical_melting_point' value '311 K' was changed to '311' - 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:

'_chemical_melting_point' value '311 K' was changed to '311' - 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               2102198