<i>p</i>-Nitrophenyl α-<small>D</small>-Mannopyranoside Hemihydrate
Fernandez-Castaño, C.; Foces-Foces, C.; Acta Crystallographica Section C 52 (1996) 1586–1588; doi:10.1107/S0108270196000728

data_2004961
_publ_section_title
;
 <i>p</i>-Nitrophenyl \a-<small>D</small>-Mannopyranoside Hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1586
_journal_page_last               1588
_journal_paper_doi               10.1107/S0108270196000728
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2C12 H15 N1 O8, H2 O1'
_chemical_formula_moiety         '2C12 H15 N1 O8, H2 O1'
_chemical_formula_sum            'C24 H32 N2 O17'
_chemical_formula_weight         620.52
_chemical_name_systematic
'p-nitrophenyl-\a-D-mannopyranoside hemihydrate'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.797(3)
_cell_length_b                   10.2594(6)
_cell_length_c                   7.4438(5)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     1344.4(3)
_computing_cell_refinement       'LSUCRE (Appleman, 1995)'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction
'Xtal3.2 DIFDAT SORTRF ADDREF (Hall, Flack & Stewart, 1994)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2720
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         67
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         .253
_refine_diff_density_min         -.211
_refine_ls_extinction_coef       132.E2(6)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     387
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_obs          .069
_refine_ls_shift/esd_max         .013
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.5551/{[\c(|F~o~|)]^2^ x g(sin\q/\l)}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_obs         .069
_reflns_number_observed          2451
_reflns_number_total             2451
_reflns_observed_criterion       'F set to zero for negative F^2^'
_cod_data_source_file            cf1032.cif
_cod_data_source_block           cf1032
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.5551/{[\c(|F~o~|)]^2^ x
g(sin\q/\l)}' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.5551/{[\c(|F~o~|)]^2^ x g(sin\q/\l)}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1344.4(2)
_cod_original_sg_symbol_Hall     P_2y1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004961