2,4,6-Tri-<i>O</i>-benzyl-<i>myo</i>-inositol 1,3,5-Tris(dibenzylphosphate)
Graingeot, V.; Brigando, C.; Faure, B.; Benlian, D.; Acta Crystallographica Section C 52 (1996) 3229–3232; doi:10.1107/S0108270196010037

data_2005714
_publ_contact_author
;
D. Benlian
Laboratoire de Chimie de Coordination
Facult\'e des Sciences et Techniques de Saint-J\'er\^ome, Case D22,
Avenue Escadrille Normandie Niemen
13397 Marseille Cedex 20, France
;
_publ_section_title
;
 2,4,6-Tri-<i>O</i>-benzyl-<i>myo</i>-inositol
 1,3,5-Tris(dibenzylphosphate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3229
_journal_page_last               3232
_journal_paper_doi               10.1107/S0108270196010037
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'C69 H69 O15 P3'
_chemical_formula_sum            'C69 H69 O15 P3'
_chemical_formula_weight         1231.23
_chemical_name_systematic
;
2,4,6-tri-O-benzyl-myo-inositol 1,3,5-tris(dibenzyl-phosphate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                73.89(2)
_cell_angle_beta                 68.23(1)
_cell_angle_gamma                87.44(2)
_cell_formula_units_Z            2
_cell_length_a                   14.438(2)
_cell_length_b                   14.508(5)
_cell_length_c                   16.827(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     3138.1(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz et al., 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN (Fair, 1990)'
_computing_structure_refinement  SDP
_computing_structure_solution    'MULTAN (Main et al., 1982) (direct methods)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10198
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment
'H-atom parameters not refined, included at geometric positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.201
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          6535
_reflns_number_total             7095
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1235.cif
_cod_data_source_block           graingeot
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3138.0(10)
_cod_database_code               2005714