#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:57:29 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153250 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054884.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_7054884
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 Cl6 N9 Zn3'
_chemical_formula_sum            'C45 H33 Cl6 N9 Zn3'
_chemical_formula_weight         1108.61
_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     direct
_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                   18.1422(4)
_cell_length_b                   18.1422(4)
_cell_length_c                   25.8426(5)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0310
_cell_measurement_theta_min      4.4140
_cell_volume                     7366.3(3)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5281
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
  1 omega  -41.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4210   37.0000  -60.0000 76

  2 omega  -45.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4210   37.0000 -180.0000 62

  3 omega   31.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   30.0000 78

  4 omega   74.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 33

  5 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 54

  6 omega   37.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 49

  7 omega   42.00   67.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 25

  8 omega   47.00   80.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 33

  9 omega   43.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0006329000
_diffrn_orient_matrix_UB_12      0.0837991000
_diffrn_orient_matrix_UB_13      0.0111441000
_diffrn_orient_matrix_UB_21      -0.0790468000
_diffrn_orient_matrix_UB_22      -0.0296891000
_diffrn_orient_matrix_UB_23      -0.0346146000
_diffrn_orient_matrix_UB_31      -0.0580363000
_diffrn_orient_matrix_UB_32      -0.0414155000
_diffrn_orient_matrix_UB_33      0.0471796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.521
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67448
_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    1.499
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.938
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0910P)²+13.6742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2777
_reflns_number_total             3352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00222b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7054884--7054887.cif.'
_cod_original_cell_volume        7366.2(3)
_cod_database_code               7054884
_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   0.632
_shelx_estimated_absorpt_t_min   0.464
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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), C10(H10), C4(H4), C11(H11), C9(H9), C5(H5), C2(H2), C12(H12), 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
Zn1 Zn 0.68788(3) 0.58273(3) 0.54879(2) 0.0547(2) Uani 1 1 d .
Cl2 Cl 0.61268(11) 0.49055(9) 0.48918(6) 0.0955(5) Uani 1 1 d .
Cl1 Cl 0.74038(7) 0.72056(6) 0.53183(4) 0.0638(3) Uani 1 1 d .
C15 C 0.74947(19) 0.40059(19) 0.74984(11) 0.0381(6) Uani 1 1 d .
H15 H 0.8052 0.4456 0.7503 0.046 Uiso 1 1 calc R
N2 N 0.66707(17) 0.53002(17) 0.70364(10) 0.0413(5) Uani 1 1 d .
N1 N 0.64907(18) 0.55975(19) 0.62288(11) 0.0483(6) Uani 1 1 d .
C13 C 0.6994(2) 0.5075(2) 0.75037(12) 0.0413(6) Uani 1 1 d .
H13A H 0.6724 0.5149 0.7808 0.050 Uiso 1 1 calc R
H13B H 0.7601 0.5464 0.7533 0.050 Uiso 1 1 calc R
N3 N 0.7868(2) 0.5703(2) 0.58291(12) 0.0541(7) Uani 1 1 d .
C14 C 0.68323(19) 0.41739(19) 0.74947(11) 0.0366(6) Uani 1 1 d .
C10 C 0.9221(2) 0.5815(2) 0.63789(17) 0.0548(8) Uani 1 1 d .
H10 H 0.9680 0.5860 0.6565 0.066 Uiso 1 1 calc R
C4 C 0.4533(2) 0.5468(3) 0.67483(19) 0.0617(10) Uani 1 1 d .
H4 H 0.4064 0.5525 0.6667 0.074 Uiso 1 1 calc R
C11 C 0.9257(3) 0.5880(3) 0.58528(18) 0.0642(10) Uani 1 1 d .
H11 H 0.9733 0.5953 0.5673 0.077 Uiso 1 1 calc R
C9 C 0.8482(2) 0.5679(2) 0.66360(14) 0.0496(7) Uani 1 1 d .
H9 H 0.8445 0.5639 0.6995 0.060 Uiso 1 1 calc R
C5 C 0.5106(2) 0.5581(2) 0.63669(17) 0.0564(9) Uani 1 1 d .
H5 H 0.5035 0.5704 0.6028 0.068 Uiso 1 1 calc R
C2 C 0.5319(2) 0.5181(3) 0.74043(16) 0.0564(9) Uani 1 1 d .
H2 H 0.5380 0.5042 0.7742 0.068 Uiso 1 1 calc R
C8 C 0.7808(2) 0.5606(2) 0.63425(14) 0.0453(7) Uani 1 1 d .
C1 C 0.5904(2) 0.5308(2) 0.70259(14) 0.0445(7) Uani 1 1 d .
C12 C 0.8578(3) 0.5836(3) 0.55951(16) 0.0650(10) Uani 1 1 d .
H12 H 0.8614 0.5903 0.5238 0.078 Uiso 1 1 calc R
C6 C 0.5807(2) 0.5499(2) 0.65166(15) 0.0474(7) Uani 1 1 d .
C7 C 0.6988(2) 0.5483(2) 0.65498(12) 0.0417(6) Uani 1 1 d .
C3 C 0.4637(3) 0.5271(3) 0.72548(18) 0.0644(10) Uani 1 1 d .
H3 H 0.4232 0.5197 0.7501 0.077 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
Cl2 Zn1 Cl1 118.31(5) . .
N1 Zn1 Cl2 119.61(11) . .
N1 Zn1 Cl1 109.19(9) . .
N1 Zn1 N3 78.95(12) . .
N3 Zn1 Cl2 116.91(11) . .
N3 Zn1 Cl1 107.04(10) . .
C14 C15 C14 121.2(3) . 3_665
C1 N2 C13 123.3(3) . .
C7 N2 C13 130.2(3) . .
C7 N2 C1 106.4(3) . .
C6 N1 Zn1 137.7(2) . .
C7 N1 Zn1 115.9(2) . .
C7 N1 C6 106.4(3) . .
N2 C13 C14 113.3(2) . .
C8 N3 Zn1 114.3(2) . .
C12 N3 Zn1 126.0(3) . .
C12 N3 C8 118.9(3) . .
C15 C14 C15 118.8(3) . 2_655
C15 C14 C13 121.4(3) . .
C15 C14 C13 119.8(3) 2_655 .
C11 C10 C9 119.2(4) . .
C5 C4 C3 121.6(4) . .
C10 C11 C12 118.6(4) . .
C8 C9 C10 118.5(3) . .
C4 C5 C6 116.4(4) . .
C1 C2 C3 116.3(4) . .
N3 C8 C9 121.4(3) . .
N3 C8 C7 112.7(3) . .
C9 C8 C7 125.7(3) . .
C2 C1 N2 132.3(3) . .
C2 C1 C6 122.0(3) . .
C6 C1 N2 105.7(3) . .
N3 C12 C11 123.4(4) . .
N1 C6 C5 129.8(4) . .
N1 C6 C1 108.9(3) . .
C1 C6 C5 121.3(3) . .
N2 C7 C8 129.9(3) . .
N1 C7 N2 112.6(3) . .
N1 C7 C8 117.5(3) . .
C2 C3 C4 122.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl2 2.1794(13) .
Zn1 Cl1 2.2293(11) .
Zn1 N1 2.011(3) .
Zn1 N3 2.111(3) .
C15 C14 1.403(4) 3_665
C15 C14 1.380(4) .
N2 C13 1.486(4) .
N2 C1 1.399(4) .
N2 C7 1.353(4) .
N1 C6 1.379(5) .
N1 C7 1.316(4) .
C13 C14 1.510(4) .
N3 C8 1.335(5) .
N3 C12 1.330(5) .
C14 C15 1.403(4) 2_655
C10 C11 1.364(6) .
C10 C9 1.403(5) .
C4 C5 1.372(6) .
C4 C3 1.394(7) .
C11 C12 1.367(6) .
C9 C8 1.387(5) .
C5 C6 1.406(5) .
C2 C1 1.375(5) .
C2 C3 1.382(6) .
C8 C7 1.490(5) .
C1 C6 1.395(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 311 65 ' '
2 0.333 0.667 0.667 308 65 ' '
3 0.667 0.333 0.333 308 65 ' '
