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#$Date: 2017-01-06 18:31:12 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119360.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_7119360
loop_
_publ_author_name
Subhankar
Saha
Gautam
R.
Desiraju
_publ_section_title
;
 Using structural modularity in cocrystals to engineer properties:
 elasticity
;
_journal_name_full               Chem.Commun.
_journal_page_first              7676
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C9 H6 I2 N O3'
_chemical_formula_weight         429.95
_chemical_name_systematic        'Pyrazine; 3,5-diiodosalicylic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.051(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.78(3)
_cell_length_b                   4.706(4)
_cell_length_c                   17.566(16)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.7
_cell_measurement_theta_min      1.8
_cell_volume                     2284(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-14 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-14 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.474
_exptl_absorpt_coefficient_mu    5.494
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0822P)²+0.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2108
_reflns_number_total             2243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03226e5.cif
_cod_data_source_block           E5
_cod_database_code               7119360
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.610
_shelxl_version_number           2014-3
_solvent_exptl_crystal_recrystallization_method MeOH
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C -0.1789(2) -1.2489(14) 0.3249(3) 0.0192(12) Uani 1 1 d . . . . .
C004 C -0.1119(2) -0.9303(12) 0.3153(4) 0.0191(12) Uani 1 1 d . . . . .
C005 C -0.1091(2) -1.0170(12) 0.2387(3) 0.0201(12) Uani 1 1 d . . . . .
C007 C -0.1773(2) -1.3314(12) 0.2486(4) 0.0197(12) Uani 1 1 d . . . . .
H007 H -0.1994 -1.4630 0.2261 0.024 Uiso 1 1 calc R U . . .
C008 C -0.1470(2) -1.0507(12) 0.3564(4) 0.0195(12) Uani 1 1 d . . . . .
H008 H -0.1487 -0.9941 0.4067 0.023 Uiso 1 1 calc R U . . .
C009 C -0.1423(2) -1.2146(13) 0.2068(3) 0.0208(12) Uani 1 1 d . . . . .
C010 C -0.0784(2) -0.7100(12) 0.3483(3) 0.0187(12) Uani 1 1 d . . . . .
C013 C 0.0056(2) -0.1121(13) 0.4316(4) 0.0201(12) Uani 1 1 d . . . . .
H013 H 0.0102 -0.1847 0.3837 0.024 Uiso 1 1 calc R U . . .
C015 C 0.0344(2) 0.1102(13) 0.4610(4) 0.0204(12) Uani 1 1 d . . . . .
H015 H 0.0582 0.1816 0.4328 0.024 Uiso 1 1 calc R U . . .
N1 N -0.02852(19) -0.2251(10) 0.4703(3) 0.0184(10) Uani 1 1 d . . . . .
O1 O -0.04630(19) -0.6094(10) 0.3135(3) 0.0284(11) Uani 1 1 d . . . . .
O2 O -0.08535(16) -0.6365(9) 0.4184(3) 0.0219(9) Uani 1 1 d . . . . .
H2 H -0.0657 -0.5139 0.4337 0.033 Uiso 1 1 calc R U . . .
O3 O -0.07475(18) -0.9147(10) 0.1970(3) 0.0270(10) Uani 1 1 d . . . . .
H3 H -0.0577 -0.8008 0.2229 0.040 Uiso 1 1 calc R U . . .
I1 I -0.14361(2) -1.32258(9) 0.09006(2) 0.0269(2) Uani 1 1 d . . . . .
I2 I -0.23134(2) -1.42379(10) 0.38907(2) 0.0282(2) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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
C008 C001 C007 119.5(6) . .
C008 C001 I2 120.6(5) . .
C007 C001 I2 119.9(5) . .
C008 C004 C005 119.1(6) . .
C008 C004 C010 122.0(6) . .
C005 C004 C010 118.8(6) . .
O3 C005 C009 119.9(5) . .
O3 C005 C004 121.6(6) . .
C009 C005 C004 118.5(6) . .
C009 C007 C001 119.4(6) . .
C009 C007 H007 120.3 . .
C001 C007 H007 120.3 . .
C001 C008 C004 122.0(6) . .
C001 C008 H008 119.0 . .
C004 C008 H008 119.0 . .
C005 C009 C007 121.6(6) . .
C005 C009 I1 119.8(4) . .
C007 C009 I1 118.4(5) . .
O1 C010 O2 123.5(6) . .
O1 C010 C004 122.5(6) . .
O2 C010 C004 114.0(5) . .
N1 C013 C015 121.7(6) . .
N1 C013 H013 119.2 . .
C015 C013 H013 119.2 . .
N1 C015 C013 121.2(6) 5_556 .
N1 C015 H015 119.4 5_556 .
C013 C015 H015 119.4 . .
C013 N1 C015 117.1(5) . 5_556
C010 O2 H2 109.5 . .
C005 O3 H3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C001 C008 1.363(9) .
C001 C007 1.401(9) .
C001 I2 2.101(6) .
C004 C008 1.392(9) .
C004 C005 1.416(8) .
C004 C010 1.471(8) .
C005 O3 1.351(8) .
C005 C009 1.385(9) .
C007 C009 1.391(9) .
C007 H007 0.9300 .
C008 H008 0.9300 .
C009 I1 2.109(6) .
C010 O1 1.229(8) .
C010 O2 1.312(8) .
C013 N1 1.334(8) .
C013 C015 1.383(9) .
C013 H013 0.9300 .
C015 N1 1.347(8) 5_556
C015 H015 0.9300 .
N1 C015 1.347(8) 5_556
O2 H2 0.8200 .
O3 H3 0.8200 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C008 C004 C005 O3 -177.7(5) . . . .
C010 C004 C005 O3 3.9(9) . . . .
C008 C004 C005 C009 1.5(9) . . . .
C010 C004 C005 C009 -176.9(5) . . . .
C008 C001 C007 C009 1.6(9) . . . .
I2 C001 C007 C009 -179.8(5) . . . .
C007 C001 C008 C004 -1.3(9) . . . .
I2 C001 C008 C004 -179.8(4) . . . .
C005 C004 C008 C001 -0.3(9) . . . .
C010 C004 C008 C001 178.1(6) . . . .
O3 C005 C009 C007 178.0(5) . . . .
C004 C005 C009 C007 -1.1(9) . . . .
O3 C005 C009 I1 -6.4(8) . . . .
C004 C005 C009 I1 174.5(4) . . . .
C001 C007 C009 C005 -0.4(9) . . . .
C001 C007 C009 I1 -176.1(5) . . . .
C008 C004 C010 O1 177.5(6) . . . .
C005 C004 C010 O1 -4.2(9) . . . .
C008 C004 C010 O2 -1.1(8) . . . .
C005 C004 C010 O2 177.3(5) . . . .
N1 C013 C015 N1 -1.1(10) . . . 5_556
C015 C013 N1 C015 1.1(10) . . . 5_556
