<i>p</i>-Nitrophenyl 2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranoside
Abboud, K. A.; Toporek, S. S.; Horenstein, B. A.; Acta Crystallographica Section C 53 (1997) 118–120; doi:10.1107/S0108270196012784

data_2005863
_publ_section_title
;
 <i>p</i>-Nitrophenyl
 2,3,4,6-Tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranoside
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              118
_journal_page_last               120
_journal_paper_doi               10.1107/S0108270196012784
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H23 N O12'
_chemical_formula_weight         469.39
_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           SHELXtL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.197(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5920(1)
_cell_length_b                   21.3403(5)
_cell_length_c                   9.7192(2)
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      1.5
_cell_volume                     1153.06(4)
_computing_cell_refinement       'SMART and SAINT (Sheldrick, 1995a)'
_computing_data_collection       'SMART (Sheldrick, 1995c)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART CCD PLATFORM'
_diffrn_measurement_method       '\w scans'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6121
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Colorless  '
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Needle  '
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.3(8)
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.2707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0909
_refine_ls_wR_factor_obs         0.0846
_reflns_number_observed          3371
_reflns_number_total             3573
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1003.cif
_cod_data_source_block           2
_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:

'_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.2707P] 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^)+(0.0357P)^2^+0.2707P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005863