#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/06/4500602.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_4500602
loop_
_publ_author_name
'Zang, Shuang-Quan'
'Fan, Ya-Juan'
'Li, Jia-Bin'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Halogen Bonding in the Assembly of Coordination Polymers Based on
 5-Iodo-Isophthalic Acid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3395
_journal_paper_doi               10.1021/cg200022j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C8 H5 I O4, H2 O'
_chemical_formula_sum            'C8 H7 I O5'
_chemical_formula_weight         310.04
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.341(3)
_cell_length_b                   9.6028(19)
_cell_length_c                   7.2024(14)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1248
_cell_measurement_theta_min      2.1207
_cell_volume                     983.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.6243
_exptl_absorpt_correction_T_min  0.5625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+3.9189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                1633
_reflns_number_total             1731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200022j_si_002.cif
_cod_data_source_block           5-iipa.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4500602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
I1 I 0.47683(4) 0.36225(6) 0.24621(8) 0.0424(3) Uani 1 1 d .
C1 C 0.7508(6) 0.2069(7) 0.1557(11) 0.0302(17) Uani 1 1 d .
C2 C 0.8043(6) 0.3278(8) 0.1381(12) 0.0329(17) Uani 1 1 d .
H2 H 0.8666 0.3217 0.1165 0.040 Uiso 1 1 calc R
C3 C 0.7614(6) 0.4571(8) 0.1537(12) 0.0336(18) Uani 1 1 d .
C4 C 0.6690(6) 0.4672(8) 0.1832(11) 0.0330(18) Uani 1 1 d .
H4A H 0.6413 0.5542 0.1913 0.040 Uiso 1 1 calc R
C5 C 0.6174(6) 0.3480(7) 0.2008(10) 0.0287(17) Uani 1 1 d .
C6 C 0.6579(6) 0.2188(7) 0.1872(11) 0.0294(17) Uani 1 1 d .
H6 H 0.6226 0.1389 0.1993 0.035 Uiso 1 1 calc R
C7 C 0.7968(6) 0.0686(8) 0.1436(12) 0.0327(18) Uani 1 1 d .
O3 O 0.8760(5) 0.0533(6) 0.1102(10) 0.0477(16) Uani 1 1 d .
O4 O 0.7402(5) -0.0352(6) 0.1721(11) 0.0487(17) Uani 1 1 d .
H4 H 0.7649 -0.1092 0.1495 0.073 Uiso 1 1 calc R
C8 C 0.8162(7) 0.5897(9) 0.1368(13) 0.039(2) Uani 1 1 d .
O1 O 0.9004(5) 0.5702(7) 0.0920(12) 0.060(2) Uani 1 1 d .
H1 H 0.9281 0.6450 0.0938 0.090 Uiso 1 1 calc R
O2 O 0.7832(5) 0.7012(6) 0.1631(12) 0.062(2) Uani 1 1 d .
O1W O 0.9846(6) 0.8081(8) 0.0788(15) 0.070(3) Uani 1 1 d .
H1WA H 0.955(10) 0.870(11) 0.083(18) 0.07(4) Uiso 1 1 d .
H1WB H 1.023(14) 0.842(15) -0.01(2) 0.12(6) Uiso 1 1 d .
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
I1 0.0337(5) 0.0372(4) 0.0580(5) 0.0002(2) 0.0129(3) 0.0075(2)
C1 0.040(5) 0.013(3) 0.037(4) 0.004(3) 0.006(4) 0.009(3)
C2 0.033(4) 0.026(4) 0.039(4) 0.003(3) 0.001(4) 0.002(3)
C3 0.036(5) 0.020(4) 0.043(5) 0.002(3) 0.000(4) -0.001(3)
C4 0.042(5) 0.019(4) 0.038(4) 0.002(3) 0.009(4) 0.011(3)
C5 0.037(4) 0.023(4) 0.025(4) 0.004(3) 0.005(3) -0.001(3)
C6 0.036(4) 0.009(3) 0.043(4) 0.003(3) 0.005(4) 0.004(3)
C7 0.036(5) 0.012(3) 0.050(5) -0.005(3) 0.006(4) 0.000(3)
O3 0.037(4) 0.025(3) 0.085(5) 0.001(3) 0.022(3) 0.005(2)
O4 0.036(3) 0.020(3) 0.094(5) -0.002(3) 0.022(3) 0.003(2)
C8 0.045(5) 0.022(4) 0.050(5) 0.003(4) 0.005(4) -0.011(4)
O1 0.048(4) 0.029(3) 0.109(6) -0.008(4) 0.030(4) -0.014(3)
O2 0.058(5) 0.010(3) 0.121(6) 0.002(3) 0.029(4) 0.000(3)
O1W 0.049(5) 0.030(4) 0.138(8) 0.008(4) 0.040(5) -0.005(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'
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
C6 C1 C2 119.6(7)
C6 C1 C7 121.8(7)
C2 C1 C7 118.6(8)
C3 C2 C1 118.4(8)
C3 C2 H2 120.8
C1 C2 H2 120.8
C4 C3 C2 121.3(7)
C4 C3 C8 118.5(7)
C2 C3 C8 120.2(8)
C3 C4 C5 119.8(7)
C3 C4 H4A 120.1
C5 C4 H4A 120.1
C6 C5 C4 120.3(8)
C6 C5 I1 119.7(6)
C4 C5 I1 120.1(6)
C5 C6 C1 120.7(7)
C5 C6 H6 119.7
C1 C6 H6 119.7
O3 C7 O4 123.9(7)
O3 C7 C1 124.0(7)
O4 C7 C1 112.2(7)
C7 O4 H4 109.5
O2 C8 O1 124.5(8)
O2 C8 C3 121.4(8)
O1 C8 C3 114.1(8)
C8 O1 H1 109.5
H1WA O1W H1WB 98(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C5 2.089(9)
C1 C6 1.384(12)
C1 C2 1.406(11)
C1 C7 1.491(10)
C2 C3 1.397(11)
C2 H2 0.9300
C3 C4 1.373(12)
C3 C8 1.509(11)
C4 C5 1.378(11)
C4 H4A 0.9300
C5 C6 1.379(10)
C6 H6 0.9300
C7 O3 1.200(11)
C7 O4 1.319(10)
O4 H4 0.8200
C8 O2 1.197(11)
C8 O1 1.304(12)
O1 H1 0.8200
O1W H1WA 0.73(12)
O1W H1WB 0.93(19)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O3 0.93(19) 2.0(2) 2.889(10) 161(15) 3_765
O1W H1WA O3 0.73(12) 2.12(12) 2.849(10) 177(15) 1_565
O1 H1 O1W 0.82 1.77 2.592(9) 175.5 .
O4 H4 O2 0.82 1.84 2.607(8) 155.4 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 0.2(12)
C7 C1 C2 C3 -178.6(7)
C1 C2 C3 C4 -0.8(12)
C1 C2 C3 C8 179.6(8)
C2 C3 C4 C5 1.0(12)
C8 C3 C4 C5 -179.4(7)
C3 C4 C5 C6 -0.6(12)
C3 C4 C5 I1 179.9(6)
C4 C5 C6 C1 0.0(12)
I1 C5 C6 C1 179.5(6)
C2 C1 C6 C5 0.2(12)
C7 C1 C6 C5 179.0(7)
C6 C1 C7 O3 177.4(9)
C2 C1 C7 O3 -3.9(13)
C6 C1 C7 O4 -2.0(11)
C2 C1 C7 O4 176.7(8)
C4 C3 C8 O2 5.9(13)
C2 C3 C8 O2 -174.5(9)
C4 C3 C8 O1 -174.1(8)
C2 C3 C8 O1 5.5(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661296
