2,3,4,5-Tetra-<i>O</i>-acetyl-1,6-di-<i>O</i>-(triphenylmethyl)-<small>D</small>-mannitol
Shalaby, M. A.; Fronczek, F. R.; Voll, R. J.; Watkins, S. F.; Younathan, E. S.; Acta Crystallographica Section C 52 (1996) 381–383; doi:10.1107/S0108270195013618

data_2004534
_publ_section_title
2,3,4,5-Tetra-<i>O</i>-acetyl-1,6-di-<i>O</i>-(triphenylmethyl)-<small>D</small>-mannitol
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              381
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270195013618
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C52 H50 O10'
_chemical_formula_weight         835.0
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.542(2)
_cell_length_b                   16.5650(2)
_cell_length_c                   19.334(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      24
_cell_volume                     4657.3(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5243
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        -2.4
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.04
_refine_ls_extinction_coef       g=5.2E-7(3)
_refine_ls_extinction_method     '(I+gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.273
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     560
_refine_ls_number_reflns         4672
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          4672
_reflns_number_total             5213
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pt1015.cif
_cod_data_source_block           pt1015a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4658(2)
_cod_database_code               2004534