#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051985
loop_
_publ_author_name
'Nath, Naba K.'
'Saha, Binoy K.'
'Nangia, Ashwini'
_publ_section_title
;
 Isostructural polymorphs of triiodophloroglucinol and
 triiodoresorcinol
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1693
_journal_paper_doi               10.1039/b804905j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C6 H3 I3 O'
_chemical_formula_sum            'C6 H3 I3 O'
_chemical_formula_weight         471.78
_chemical_name_common            triiodophenol
_chemical_name_systematic
;
triiodophenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3695(5)
_cell_length_b                   14.6940(15)
_cell_length_c                   14.1839(15)
_cell_measurement_reflns_used    4674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.77
_cell_volume                     910.68(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4958
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    10.231
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.2225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+7.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1788
_reflns_number_total             1797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804905j.txt
_cod_data_source_block           an567_m_tip
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7051985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.99585(12) -0.15366(4) 0.06286(4) 0.02342(14) Uani 1 1 d . . .
I3 I 0.37865(12) 0.15431(4) 0.27120(4) 0.02702(15) Uani 1 1 d . . .
I1 I 0.28318(13) 0.12772(4) -0.15112(4) 0.02923(16) Uani 1 1 d . . .
C4 C 0.7378(18) -0.0317(5) 0.0631(6) 0.0214(16) Uani 1 1 d . . .
C6 C 0.4901(19) 0.0880(5) 0.1455(6) 0.0197(15) Uani 1 1 d . . .
O1 O 0.193(2) 0.1940(5) 0.0564(6) 0.052(2) Uani 1 1 d . . .
C1 C 0.3735(19) 0.1218(6) 0.0610(6) 0.0229(17) Uani 1 1 d . . .
C2 C 0.4495(19) 0.0771(6) -0.0236(6) 0.0208(17) Uani 1 1 d . . .
C5 C 0.6765(19) 0.0110(5) 0.1469(6) 0.0234(18) Uani 1 1 d . . .
H5 H 0.7572 -0.0108 0.2032 0.028 Uiso 1 1 calc R . .
C3 C 0.631(2) 0.0005(5) -0.0231(6) 0.0202(17) Uani 1 1 d . . .
H3 H 0.6816 -0.0289 -0.0790 0.024 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I2 0.0193(2) 0.0203(2) 0.0306(3) 0.0023(2) 0.0006(2) -0.0003(2)
I3 0.0253(3) 0.0296(3) 0.0261(3) -0.0008(3) 0.0054(2) -0.0002(2)
I1 0.0267(3) 0.0325(3) 0.0285(3) 0.0089(2) -0.0068(2) -0.0040(2)
C4 0.013(4) 0.016(3) 0.036(4) 0.001(3) -0.001(4) -0.005(3)
C6 0.014(3) 0.019(3) 0.026(4) -0.006(3) 0.003(3) 0.004(3)
O1 0.056(5) 0.047(4) 0.054(5) 0.000(4) -0.009(4) 0.014(4)
C1 0.016(3) 0.020(4) 0.032(5) 0.001(4) 0.004(4) 0.002(3)
C2 0.023(5) 0.020(4) 0.019(4) 0.006(3) -0.003(3) -0.005(3)
C5 0.021(4) 0.025(4) 0.024(4) 0.008(3) -0.005(4) -0.012(3)
C3 0.019(4) 0.020(4) 0.022(4) -0.003(3) 0.002(4) -0.002(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C4 C3 122.7(7) . . ?
C5 C4 I2 119.5(6) . . ?
C3 C4 I2 117.7(6) . . ?
C1 C6 C5 121.0(8) . . ?
C1 C6 I3 118.9(6) . . ?
C5 C6 I3 120.2(6) . . ?
O1 C1 C6 123.0(8) . . ?
O1 C1 C2 118.2(8) . . ?
C6 C1 C2 118.8(7) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 I1 119.8(6) . . ?
C1 C2 I1 119.4(6) . . ?
C4 C5 C6 118.3(8) . . ?
C2 C3 C4 118.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C4 2.117(8) . ?
I3 C6 2.090(8) . ?
I1 C2 2.086(8) . ?
C4 C5 1.371(12) . ?
C4 C3 1.391(11) . ?
C6 C1 1.393(12) . ?
C6 C5 1.394(11) . ?
O1 C1 1.324(11) . ?
C1 C2 1.408(12) . ?
C2 C3 1.377(12) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11369
