#------------------------------------------------------------------------------
#$Date: 2018-01-30 14:42:00 +0100 (mar 30 de ene de 2018) $
#$Revision: 205897 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010145
loop_
_publ_author_name
'Banerjee, R.'
'Das, K.'
'Ganesh, V.'
'Banerjee, P.'
'Surolia, A.'
'Vijayan, M.'
_publ_section_title
;
 1-O-(2-Iodophenyl)-β-<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       ω-2θ
_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/[σ²(F) + 0.0034F²]'
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I .16805(2) .0000 .197880(10) 0.0340(10)
C(1) .5467(3) .5452(7) .2869(2) .025(2)
O(1) .4375(3) .3591(6) .2409(2) .032(2)
C(2) .5555(3) .5371(7) .3955(2) .023(2)
O(2) .4345(3) .6629(6) .4096(2) .029(2)
C(3) .6853(4) .6942(7) .4526(2) .024(2)
O(3) .7024(3) .6866(6) .5557(2) .030(2)
C(4) .8151(3) .5786(7) .4328(3) .022(2)
O(4) .8417(3) .2905(7) .4636(2) .033(2)
C(5) .7925(4) .5874(7) .3233(3) .026(2)
O(5) .6700(3) .4306(6) .2721(2) .030(2)
C(6) .9088(4) .4487(9) .2932(3) .035(3)
O(6) 1.0383(3) .5872(7) .3399(2) .039(2)
C(11) .3722(4) .3928(8) .1425(2) .027(2)
C(12) .2477(4) .2437(8) .1056(2) .028(2)
C(13) .1746(5) .2636(9) .0074(3) .039(3)
C(14) .2253(5) .4346(10) -.0528(3) .047(3)
C(15) .3459(5) .5857(10) -.0164(3) .044(3)
C(16) .4227(4) .5655(18) .0821(3) .036(2)
H(1) .5306(17) .7345(18) .2589(16) .0445(18)
H(2) .5636(17) .3160(18) .4124(16) .0468(18)
H(O2) .3837(17) .5062(18) .4133(16) .0543(18)
H(3) .6696(17) .8917(18) .4287(16) .0462(18)
H(O3) .6622(17) .4969(18) .5705(16) .0469(18)
H(4) .8949(17) .6308(18) .4678(16) .0492(18)
H(O4) .8931(17) .2597(18) .5219(17) .0495(18)
H(5) .7776(17) .7759(18) .2966(16) .0507(18)
H(61) .9334(17) .2399(18) .3210(17) .0501(18)
H(62) .8791(17) .4731(18) .2264(16) .0543(18)
H(O6) 1.1001(17) .5434(18) .3333(17) .0542(18)
H(13) .0827(17) .1503(18) -.0130(17) .0519(18)
H(14) -.1563(17) -.0289(18) .1212(16) .0556(18)
H(16) .5089(17) .6703(18) .1131(16) .0495(18)
H(15) .3828(17) -.2910(18) -.0554(16) .0510(18)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) O(1) 105.4(3) yes
O(5) C(1) O(1) 106.8(3) yes
O(5) C(1) C(2) 110.7(3) yes
C(11) O(1) C(1) 118.7(3) yes
O(2) C(2) C(1) 110.0(3) yes
C(3) C(2) C(1) 108.7(3) yes
C(3) C(2) O(2) 111.0(3) yes
O(3) C(3) C(2) 111.6(3) yes
C(4) C(3) C(2) 112.1(3) yes
C(4) C(3) O(3) 109.8(3) yes
O(4) C(4) C(3) 111.8(3) yes
C(5) C(4) C(3) 108.2(3) yes
C(5) C(4) O(4) 107.8(3) yes
O(5) C(5) C(4) 111.1(3) yes
C(6) C(5) C(4) 113.3(3) yes
C(6) C(5) O(5) 104.5(3) yes
C(5) O(5) C(1) 112.4(2) yes
O(6) C(6) C(5) 110.1(4) yes
C(12) C(11) O(1) 115.7(3) yes
C(16) C(11) O(1) 124.0(3) yes
C(16) C(11) C(12) 120.3(3) no
C(11) C(12) I 120.1(3) yes
C(13) C(12) I 120.0(3) yes
C(13) C(12) C(11) 119.9(4) no
C(14) C(13) C(12) 119.7(4) no
C(15) C(14) C(13) 120.5(4) no
C(16) C(15) C(14) 120.9(4) no
C(15) C(16) C(11) 118.7(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(12) I . . 2.085(4) yes
O(1) C(1) . . 1.403(4) yes
C(2) C(1) . . 1.545(4) yes
O(5) C(1) . . 1.423(4) yes
C(11) O(1) . . 1.385(4) yes
O(2) C(2) . . 1.419(4) yes
C(3) C(2) . . 1.510(4) yes
O(3) C(3) . . 1.447(4) yes
C(4) C(3) . . 1.516(5) yes
O(4) C(4) . . 1.420(4) yes
C(5) C(4) . . 1.528(5) yes
O(5) C(5) . . 1.435(4) yes
C(6) C(5) . . 1.509(5) yes
O(6) C(6) . . 1.430(5) yes
C(12) C(11) . . 1.393(5) no
C(16) C(11) . . 1.391(6) no
C(13) C(12) . . 1.392(5) no
C(14) C(13) . . 1.385(7) no
C(15) C(14) . . 1.366(7) no
C(16) C(15) . . 1.404(5) no
