Synthesis and structure of tetraols with convergent and divergent arrays of hydroxy groups
Takagi, Hideki; Hayashi, Takashi; Mizutani, Tadashi; Masuda, Hideki; Ogoshi, Hisanobu; Journal of the Chemical Society, Perkin Transactions 1  (1999) 1885–; doi:10.1039/a809834d

data_7212998
_publ_contact_author
;
 Dr. Tadashi Mizutani 
 Department of
Synthetic Chemistry and Biological Chemistry,
 Graduate School of Engineerin
g, Kyoto University, Sakyo-ku,
 Kyoto 606-8501
Japan
;
_publ_section_title
;
 Synthesis and structure of tetraols with convergent and divergent arrays
 of hydroxy groups
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1885
_journal_paper_doi               10.1039/a809834d
_journal_year                    1999
_chemical_formula_moiety         'C32 H44 O8'
_chemical_formula_sum            'C32 H44 O8'
_chemical_formula_weight         556.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Dec 24 15:02:52 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.727(4)
_cell_length_b                   10.915(4)
_cell_length_c                   12.109(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.5
_cell_volume                     1434.5(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07426
_diffrn_orient_matrix_UB_12      -0.05162
_diffrn_orient_matrix_UB_13      0.04219
_diffrn_orient_matrix_UB_21      -0.04177
_diffrn_orient_matrix_UB_22      -0.03582
_diffrn_orient_matrix_UB_23      0.05083
_diffrn_orient_matrix_UB_31      -0.03505
_diffrn_orient_matrix_UB_32      -0.06668
_diffrn_orient_matrix_UB_33      -0.05997
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4584
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -1.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.057
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.950
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0520
_reflns_number_observed          2939
_reflns_number_total             4395
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            809834dsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
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 'w = 1/[\s^2^(Fo) +
0.00004|Fo|^2^]' 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^(Fo) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1434.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H44 O8 '
_cod_database_code               7212998