#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051988.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_7051988
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 O2'
_chemical_formula_sum            'C6 H3 I3 O2'
_chemical_formula_weight         486.78
_chemical_name_common            Triiodoresorcinol
_chemical_name_systematic
;
Triiodoresorcinol
;
_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_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                   4.4949(7)
_cell_length_b                   13.958(2)
_cell_length_c                   15.036(2)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.71
_cell_volume                     943.4(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5135
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    9.890
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.2196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction -V2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.325
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.98(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0582
_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)+(0.0472P)²+19.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                1800
_reflns_number_total             1861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804905j.txt
_cod_data_source_block           an526m_tir-o
_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_cell_volume        943.3(3)
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7051988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 1.0028(3) -0.15858(8) 0.07696(8) 0.0281(3) Uani 1 1 d . . .
I3 I 0.3733(3) 0.16927(8) 0.26149(7) 0.0276(3) Uani 1 1 d . . .
I1 I 0.2528(3) 0.11997(10) -0.13199(9) 0.0368(3) Uani 1 1 d . . .
C4 C 0.736(4) -0.0359(11) 0.0718(11) 0.021(3) Uani 1 1 d . . .
C6 C 0.484(4) 0.0951(11) 0.1466(10) 0.021(3) Uani 1 1 d . . .
O2 O 0.676(4) -0.0603(12) -0.0768(11) 0.028(4) Uani 0.70 1 d P . .
C3 C 0.622(4) -0.0088(12) -0.0097(12) 0.028(4) Uani 1 1 d . . .
C1 C 0.364(4) 0.1228(13) 0.0659(11) 0.028(3) Uani 1 1 d . . .
C2 C 0.438(3) 0.0731(14) -0.0143(13) 0.031(4) Uani 1 1 d . . .
O3 O 0.787(4) -0.0131(15) 0.2260(11) 0.036(4) Uani 0.68 1 d P . .
C5 C 0.673(3) 0.0124(13) 0.1491(12) 0.029(4) Uani 1 1 d . . .
O1 O 0.177(4) 0.1935(12) 0.0573(12) 0.023(4) Uani 0.62 1 d P . .
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 0.0146(4) 0.0272(6) 0.0426(6) -0.0002(5) 0.0018(5) 0.0011(5)
I3 0.0233(5) 0.0308(6) 0.0287(5) -0.0008(5) 0.0090(5) -0.0009(5)
I1 0.0282(6) 0.0437(7) 0.0385(7) 0.0076(6) -0.0112(5) -0.0066(6)
C4 0.010(6) 0.025(8) 0.028(8) -0.002(7) 0.001(7) 0.001(6)
C6 0.018(7) 0.028(8) 0.017(7) -0.002(7) 0.012(7) -0.001(7)
O2 0.027(10) 0.037(9) 0.021(8) -0.002(8) 0.002(7) 0.003(8)
C3 0.014(7) 0.025(9) 0.046(11) -0.007(8) 0.005(9) -0.011(8)
C1 0.021(7) 0.028(8) 0.034(9) 0.001(8) -0.004(8) 0.006(8)
C2 0.014(9) 0.037(10) 0.041(11) -0.009(9) 0.004(7) -0.003(7)
O3 0.029(10) 0.059(12) 0.019(8) 0.008(9) 0.004(8) 0.008(9)
C5 0.008(8) 0.038(10) 0.041(10) -0.005(9) -0.008(7) -0.010(6)
O1 0.025(11) 0.016(8) 0.026(9) 0.005(7) 0.009(8) 0.005(7)
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'
O O 0.0106 0.0060 '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'
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 122.6(15) . . ?
C5 C4 I2 119.3(12) . . ?
C3 C4 I2 118.1(12) . . ?
C1 C6 C5 118.7(15) . . ?
C1 C6 I3 119.7(12) . . ?
C5 C6 I3 121.5(12) . . ?
O2 C3 C4 118.8(17) . . ?
O2 C3 C2 122.3(19) . . ?
C4 C3 C2 118.9(16) . . ?
O1 C1 C6 123.4(16) . . ?
O1 C1 C2 115.8(16) . . ?
C6 C1 C2 120.7(16) . . ?
C3 C2 C1 119.3(18) . . ?
C3 C2 I1 122.3(14) . . ?
C1 C2 I1 118.3(13) . . ?
O3 C5 C4 122.1(17) . . ?
O3 C5 C6 118.2(18) . . ?
C4 C5 C6 119.7(16) . . ?
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 2.091(16) . ?
I3 C6 2.075(15) . ?
I1 C2 2.06(2) . ?
C4 C5 1.37(2) . ?
C4 C3 1.38(2) . ?
C6 C1 1.38(2) . ?
C6 C5 1.43(2) . ?
O2 C3 1.26(2) . ?
C3 C2 1.41(3) . ?
C1 O1 1.30(2) . ?
C1 C2 1.43(2) . ?
O3 C5 1.31(2) . ?
