#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:57:29 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153250 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054887.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_7054887
loop_
_publ_author_name
'Zhao, Jin'an'
'Peng, Kun'
'Guo, Yan'
'Zhang, Jin'
'Chen, Shufang'
'Hu, Jiyong'
_publ_section_title
;
 Photoluminescent and cytotoxic properties of multinuclear complexes and
 multinuclear-based polymers with group 12 metals and a tripodal ligand
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6016
_journal_paper_doi               10.1039/C5NJ00222B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C45 H33 Hg4 I8 N9'
_chemical_formula_sum            'C45 H33 Hg4 I8 N9'
_chemical_formula_weight         2517.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.3083(7)
_cell_length_b                   18.3083(7)
_cell_length_c                   29.1307(8)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7930
_cell_measurement_theta_min      3.6740
_cell_volume                     8456.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5281
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -73.00   22.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0068    0.0000  -90.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0279874000
_diffrn_orient_matrix_UB_12      0.0151974000
_diffrn_orient_matrix_UB_13      0.0189791000
_diffrn_orient_matrix_UB_21      0.0053784000
_diffrn_orient_matrix_UB_22      0.0407807000
_diffrn_orient_matrix_UB_23      -0.0033297000
_diffrn_orient_matrix_UB_31      -0.0344369000
_diffrn_orient_matrix_UB_32      -0.0101899000
_diffrn_orient_matrix_UB_33      0.0149053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.727
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.966
_exptl_crystal_F_000             6660
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.820
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0571P)²+118.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2613
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00222b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7054884--7054887.cif.'
_cod_original_cell_volume        8456.2(7)
_cod_database_code               7054887
_shelxl_version_number           2014-3
_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_max   0.340
_shelx_estimated_absorpt_t_min   0.194
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C2(H2), C5(H5), C4(H4), C12(H12), C11(H11), C10(H10), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Hg1 Hg 0.42978(4) 0.35448(4) 0.62272(2) 0.0627(2) Uani 1 1 d . . .
Hg2 Hg 0.6667 0.3333 0.67135(3) 0.0657(3) Uani 1 3 d S T P
I3 I 0.6667 0.3333 0.58100(5) 0.0632(4) Uani 1 3 d S T P
I1 I 0.33510(6) 0.42391(7) 0.64222(3) 0.0670(3) Uani 1 1 d . . .
I2 I 0.46185(7) 0.26263(8) 0.68001(3) 0.0879(4) Uani 1 1 d . . .
I4 I 0.6667 0.3333 0.76246(5) 0.0792(5) Uani 1 3 d S T P
N2 N 0.4739(5) 0.3441(5) 0.4754(3) 0.0349(19) Uani 1 1 d . . .
C6 C 0.3955(7) 0.2701(7) 0.4743(3) 0.039(2) Uani 1 1 d . . .
C15 C 0.6856(6) 0.4163(6) 0.4396(3) 0.036(2) Uani 1 1 d . . .
H15 H 0.6984 0.4723 0.4403 0.043 Uiso 1 1 calc R . .
C1 C 0.3646(6) 0.2612(7) 0.5185(4) 0.041(2) Uani 1 1 d . . .
N1 N 0.4210(5) 0.3261(6) 0.5447(3) 0.042(2) Uani 1 1 d . . .
N3 N 0.5551(6) 0.4610(6) 0.5829(3) 0.049(2) Uani 1 1 d . . .
C8 C 0.5560(6) 0.4544(6) 0.5369(4) 0.039(2) Uani 1 1 d . . .
C9 C 0.6162(7) 0.5197(7) 0.5108(5) 0.051(3) Uani 1 1 d . . .
H9 H 0.6144 0.5164 0.4789 0.061 Uiso 1 1 calc R . .
C2 C 0.2840(7) 0.1929(8) 0.5292(4) 0.051(3) Uani 1 1 d . . .
H2 H 0.2619 0.1858 0.5586 0.061 Uiso 1 1 calc R . .
C7 C 0.4856(6) 0.3755(6) 0.5183(3) 0.035(2) Uani 1 1 d . . .
C5 C 0.3500(8) 0.2144(8) 0.4398(4) 0.052(3) Uani 1 1 d . . .
H5 H 0.3711 0.2216 0.4101 0.062 Uiso 1 1 calc R . .
C4 C 0.2718(8) 0.1477(8) 0.4509(4) 0.060(3) Uani 1 1 d . . .
H4 H 0.2401 0.1087 0.4283 0.072 Uiso 1 1 calc R . .
C12 C 0.6172(9) 0.5319(8) 0.6027(5) 0.062(3) Uani 1 1 d . . .
H12 H 0.6177 0.5377 0.6344 0.075 Uiso 1 1 calc R . .
C11 C 0.6803(8) 0.5960(8) 0.5766(6) 0.070(4) Uani 1 1 d . . .
H11 H 0.7235 0.6433 0.5910 0.083 Uiso 1 1 calc R . .
C10 C 0.6789(7) 0.5901(8) 0.5325(5) 0.057(3) Uani 1 1 d . . .
H10 H 0.7206 0.6337 0.5152 0.069 Uiso 1 1 calc R . .
C3 C 0.2394(7) 0.1375(8) 0.4948(5) 0.061(3) Uani 1 1 d . . .
H3 H 0.1862 0.0920 0.5010 0.073 Uiso 1 1 calc R . .
C13 C 0.5310(6) 0.3729(7) 0.4350(3) 0.037(2) Uani 1 1 d . . .
H13A H 0.5554 0.4333 0.4316 0.045 Uiso 1 1 calc R . .
H13B H 0.4984 0.3463 0.4076 0.045 Uiso 1 1 calc R . .
C14 C 0.6020(7) 0.3523(7) 0.4390(3) 0.037(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'
Hg Hg -2.3894 9.2266 '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'
N N 0.0061 0.0033 '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
I2 Hg1 I1 124.97(3) . .
N1 Hg1 I1 109.0(2) . .
N1 Hg1 I2 119.4(2) . .
N1 Hg1 N3 69.2(3) . .
N3 Hg1 I1 107.2(2) . .
N3 Hg1 I2 113.0(2) . .
I3 Hg2 I2 94.37(2) . 3_665
I3 Hg2 I2 94.37(2) . 2_655
I3 Hg2 I2 94.37(2) . .
I3 Hg2 I4 180.0 . .
I2 Hg2 I2 119.425(6) 2_655 3_665
I2 Hg2 I2 119.425(6) 3_665 .
I2 Hg2 I2 119.424(6) 2_655 .
I4 Hg2 I2 85.63(2) . 3_665
I4 Hg2 I2 85.63(2) . 2_655
I4 Hg2 I2 85.63(2) . .
Hg1 I2 Hg2 105.82(4) . .
C6 N2 C13 121.7(8) . .
C7 N2 C6 107.7(8) . .
C7 N2 C13 130.5(8) . .
C1 C6 N2 104.7(9) . .
C5 C6 N2 133.2(10) . .
C5 C6 C1 122.1(10) . .
C14 C15 C14 120.7(11) 3_665 .
C6 C1 C2 119.6(11) . .
N1 C1 C6 109.6(9) . .
N1 C1 C2 130.7(10) . .
C1 N1 Hg1 133.4(7) . .
C7 N1 Hg1 118.7(7) . .
C7 N1 C1 107.5(9) . .
C8 N3 Hg1 116.8(7) . .
C8 N3 C12 117.9(11) . .
C12 N3 Hg1 124.6(8) . .
N3 C8 C9 120.7(10) . .
N3 C8 C7 114.1(9) . .
C9 C8 C7 125.1(10) . .
C10 C9 C8 119.3(12) . .
C3 C2 C1 117.8(11) . .
N2 C7 C8 129.3(9) . .
N1 C7 N2 110.6(9) . .
N1 C7 C8 120.1(9) . .
C6 C5 C4 117.5(11) . .
C5 C4 C3 121.5(12) . .
N3 C12 C11 121.5(12) . .
C10 C11 C12 120.0(12) . .
C11 C10 C9 120.6(13) . .
C2 C3 C4 121.4(11) . .
N2 C13 C14 112.8(8) . .
C15 C14 C15 119.2(11) 2_655 .
C15 C14 C13 120.5(9) . .
C15 C14 C13 120.2(10) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 I1 2.6732(11) .
Hg1 I2 2.6355(11) .
Hg1 N1 2.318(9) .
Hg1 N3 2.436(10) .
Hg2 I3 2.6318(17) .
Hg2 I2 3.3085(11) .
Hg2 I2 3.3085(11) 2_655
Hg2 I2 3.3085(11) 3_665
Hg2 I4 2.6541(18) .
N2 C6 1.397(13) .
N2 C7 1.347(12) .
N2 C13 1.485(12) .
C6 C1 1.384(14) .
C6 C5 1.375(15) .
C15 C14 1.382(14) 3_665
C15 C14 1.387(14) .
C1 N1 1.355(14) .
C1 C2 1.412(15) .
N1 C7 1.320(13) .
N3 C8 1.347(14) .
N3 C12 1.354(15) .
C8 C9 1.379(16) .
C8 C7 1.476(14) .
C9 C10 1.378(17) .
C2 C3 1.368(17) .
C5 C4 1.377(17) .
C4 C3 1.381(17) .
C12 C11 1.39(2) .
C11 C10 1.29(2) .
C13 C14 1.528(14) .
C14 C15 1.382(14) 2_655
