2,3-Di-<i>O</i>-benzoyl-1-<i>O</i>-<i>p</i>-nitrophenyl-6-<i>O</i>-pivaloyl-4-<i>O</i>-(3',4',6'-tri-<i>O</i>-acetyl-2'-deoxy-2'-<i>N</i>-phthalimido-β-<small>D</small>-1'-glucopyranosyl)-β-<small>D</small>-glucopyranose
Abboud, Khalil A.; Toporek, Stan S.; Horenstein, Benjamin A.; Acta Crystallographica Section C 53 (1997) 742–744; doi:10.1107/S0108270197000097

data_2006212
_publ_section_title
2,3-Di-<i>O</i>-benzoyl-1-<i>O</i>-<i>p</i>-nitrophenyl-6-<i>O</i>-pivaloyl-4-<i>O</i>-(3',4',6'-tri-<i>O</i>-acetyl-2'-deoxy-2'-<i>N</i>-phthalimido-\b-<small>D</small>-1'-glucopyranosyl)-\b-<small>D</small>-glucopyranose
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              742
_journal_page_last               744
_journal_paper_doi               10.1107/S0108270197000097
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C51 H50 N2 O20'
_chemical_formula_weight         1010.93
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXTL5
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0923(2)
_cell_length_b                   23.1347(5)
_cell_length_c                   15.1181(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.35
_cell_volume                     2473.58(10)
_computing_cell_refinement       'SMART & SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL5 (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL5
_computing_publication_material  SHELXTL5
_computing_structure_refinement  SHELXTL5
_computing_structure_solution    SHELXTL5
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART PLATFORM'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15459
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type
'integration, based on measured crystal faces (SHELXTL5; Sheldrick, 1995)'
_exptl_crystal_colour            'Colorless '
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.225
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.4(8)
_refine_ls_extinction_coef       0.0083(8)
_refine_ls_extinction_method     SHELXTL5
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_obs          .0450
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1201
_refine_ls_wR_factor_obs         .1028
_reflns_number_observed          5991
_reflns_number_total             7143
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1246.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0500P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2473.60(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006212