#------------------------------------------------------------------------------
#$Date: 2017-05-18 05:00:55 +0300 (Thu, 18 May 2017) $
#$Revision: 196717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228275.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_7228275
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Zangrando, Ennio'
'Bauza, Antonio'
'Maniukiewicz, Waldemar'
'Carballo, Rosa'
'Gurbanov, Atash V.'
'Frontera, Antonio'
_publ_section_title
;
 Molecular and crystalline architectures based on HgI2: from
 metallamacrocycles to coordination polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00628D
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H11 Hg I2 N3'
_chemical_formula_sum            'C12 H11 Hg I2 N3'
_chemical_formula_weight         651.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-08-11T16:25:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.861(2)
_cell_length_b                   8.7293(8)
_cell_length_c                   21.760(2)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3564
_cell_measurement_theta_min      4.37
_cell_measurement_wavelength     0.71073
_cell_volume                     3202.7(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0390666144
_diffrn_orient_matrix_UB_12      0.0105633685
_diffrn_orient_matrix_UB_13      -0.0274403558
_diffrn_orient_matrix_UB_21      -0.0091032091
_diffrn_orient_matrix_UB_22      -0.0392272167
_diffrn_orient_matrix_UB_23      -0.011262848
_diffrn_orient_matrix_UB_31      -0.0708674213
_diffrn_orient_matrix_UB_32      0.0109222621
_diffrn_orient_matrix_UB_33      -0.0136193891
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23170
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    13.454
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.08889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.018
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1487P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                2408
_reflns_number_total             3888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00628d2.cif
_cod_data_source_block           4
_cod_database_code               7228275
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'
'-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
Hg1 Hg 0.07937(4) 0.07193(7) 0.61099(3) 0.0436(3) Uani 1 1 d .
I1 I -0.02699(7) -0.03550(14) 0.68987(6) 0.0533(4) Uani 1 1 d .
I2 I 0.15319(7) -0.00505(13) 0.50625(6) 0.0527(4) Uani 1 1 d .
N1 N 0.1881(7) 0.1421(15) 0.6751(6) 0.039(3) Uani 1 1 d .
N2 N 0.0508(8) 0.3363(15) 0.5926(7) 0.045(3) Uani 1 1 d .
N3 N -0.1645(8) 0.5569(15) 0.6380(7) 0.044(3) Uani 1 1 d .
C1 C 0.1059(11) 0.4236(18) 0.5617(10) 0.051(5) Uani 1 1 d .
H1 H 0.1556 0.3789 0.5517 0.062 Uiso 1 1 calc R
C2 C 0.0923(12) 0.5686(18) 0.5453(12) 0.064(6) Uani 1 1 d .
H2 H 0.1306 0.6246 0.5224 0.076 Uiso 1 1 calc R
C3 C 0.0205(11) 0.636(2) 0.5625(8) 0.049(4) Uani 1 1 d .
H3 H 0.0114 0.7414 0.5535 0.059 Uiso 1 1 calc R
C4 C -0.0366(10) 0.5540(18) 0.5922(9) 0.044(4) Uani 1 1 d .
C5 C -0.0159(12) 0.402(2) 0.6075(7) 0.045(4) Uani 1 1 d .
H5 H -0.0532 0.3435 0.6304 0.054 Uiso 1 1 calc R
C6 C -0.1127(11) 0.627(2) 0.6083(8) 0.048(4) Uani 1 1 d .
H6 H -0.1224 0.7292 0.5958 0.058 Uiso 1 1 calc R
C7 C -0.2341(10) 0.643(2) 0.6547(9) 0.054(5) Uani 1 1 d .
H7A H -0.2816 0.588 0.6393 0.065 Uiso 1 1 calc R
H7B H -0.2322 0.7439 0.6343 0.065 Uiso 1 1 calc R
C8 C 0.1798(9) 0.1296(19) 0.7351(9) 0.046(4) Uani 1 1 d .
H8 H 0.1303 0.0955 0.7508 0.055 Uiso 1 1 calc R
C9 C 0.2570(8) 0.1854(18) 0.6531(9) 0.048(4) Uani 1 1 d .
H9 H 0.2637 0.1859 0.6097 0.058 Uiso 1 1 calc R
C10 C 0.3192(9) 0.230(2) 0.6884(11) 0.060(6) Uani 1 1 d .
H10 H 0.3662 0.2698 0.6705 0.073 Uiso 1 1 calc R
C11 C 0.3121(9) 0.2145(19) 0.7498(10) 0.055(5) Uani 1 1 d .
H11 H 0.3564 0.2383 0.775 0.065 Uiso 1 1 calc R
C12 C 0.2420(9) 0.1651(17) 0.7779(8) 0.041(4) 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 0 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
N1 Hg1 N2 90.3(5) . .
N1 Hg1 I1 103.4(3) . .
N2 Hg1 I1 108.2(4) . .
N1 Hg1 I2 101.8(3) . .
N2 Hg1 I2 101.1(4) . .
I1 Hg1 I2 140.77(5) . .
C9 N1 C8 118.7(15) . .
C9 N1 Hg1 122.8(12) . .
C8 N1 Hg1 118.5(10) . .
C5 N2 C1 117.4(14) . .
C5 N2 Hg1 123.8(12) . .
C1 N2 Hg1 118.7(11) . .
C6 N3 C7 116.7(15) . .
C2 C1 N2 122.7(18) . .
C2 C1 H1 118.7 . .
N2 C1 H1 118.7 . .
C1 C2 C3 118.6(18) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 121.0(16) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 115.6(16) . .
C3 C4 C6 120.0(16) . .
C5 C4 C6 124.3(16) . .
N2 C5 C4 124.6(16) . .
N2 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
N3 C6 C4 121.6(17) . .
N3 C6 H6 119.2 . .
C4 C6 H6 119.2 . .
N3 C7 C12 113.1(14) . 4_556
N3 C7 H7A 109 . .
C12 C7 H7A 109 4_556 .
N3 C7 H7B 109 . .
C12 C7 H7B 109 4_556 .
H7A C7 H7B 107.8 . .
N1 C8 C12 123.2(15) . .
N1 C8 H8 118.4 . .
C12 C8 H8 118.4 . .
N1 C9 C10 124.0(19) . .
N1 C9 H9 118 . .
C10 C9 H9 118 . .
C11 C10 C9 117.7(17) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C10 C11 C12 122.6(16) . .
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C8 113.5(16) . .
C11 C12 C7 123.3(15) . 4_546
C8 C12 C7 123.1(14) . 4_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.384(13) .
Hg1 N2 2.391(13) .
Hg1 I1 2.6537(14) .
Hg1 I2 2.6825(14) .
N1 C9 1.312(19) .
N1 C8 1.32(2) .
N2 C5 1.30(2) .
N2 C1 1.38(2) .
N3 C6 1.25(2) .
N3 C7 1.44(2) .
C1 C2 1.33(2) .
C1 H1 0.95 .
C2 C3 1.40(3) .
C2 H2 0.95 .
C3 C4 1.37(2) .
C3 H3 0.95 .
C4 C5 1.41(2) .
C4 C6 1.47(2) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 C12 1.49(2) 4_556
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 C12 1.44(2) .
C8 H8 0.95 .
C9 C10 1.36(2) .
C9 H9 0.95 .
C10 C11 1.35(3) .
C10 H10 0.95 .
C11 C12 1.40(2) .
C11 H11 0.95 .
C12 C7 1.49(2) 4_546
