1-<i>O</i>-(2-Iodophenyl)-β-<small>D</small>-galactopyranose
Banerjee, R.; Das, K.; Ganesh, V.; Banerjee, P.; Surolia, A.; Vijayan, M.; Acta Crystallographica Section C 50 (1994) 1726–1728; doi:10.1107/S0108270194001836

data_2010145
_publ_section_title
;
 1-<i>O</i>-(2-Iodophenyl)-\b-<small>D</small>-galactopyranose
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1726
_journal_page_last               1728
_journal_paper_doi               10.1107/S0108270194001836
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H11 O6,C6 H4,I'
_chemical_formula_sum            'C12 H15 I O6'
_chemical_formula_weight         382.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 107.28(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.049(2)
_cell_length_b                   4.6790(10)
_cell_length_c                   14.4290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.76
_cell_measurement_theta_min      5.28
_cell_volume                     647.8(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3308
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  1.107
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   'empirical (Walker and Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      1.96(2)
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.7150
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2777
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.627
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0034F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2777
_reflns_number_total             2816
_reflns_observed_criterion       I>0
_cod_data_source_file            as1093.cif
_cod_data_source_block           as1093_structure_1_of_1
_cod_depositor_comments
;
 Correcting the space group operator list by removing the duplicate
 operators '1-x,-1/2+y,1-z', '1-x,1/2+y,1-z', '2-x,-1/2+y,1-z'.

 Antanas Vaitkus,
 2018-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0034F^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^(F) +
0.0034F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H15 I1 O6'
_cod_database_code               2010145