Photoluminescent and cytotoxic properties of multinuclear complexes and multinuclear-based polymers with group 12 metals and a tripodal ligand
Zhao, Jin'an; Peng, Kun; Guo, Yan; Zhang, Jin; Chen, Shufang; Hu, Jiyong; New J. Chem. 39 (2015) 6016–; doi:10.1039/C5NJ00222B

data_7054887
_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'
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
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_cell_angle_beta                 90
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_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
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_cell_measurement_theta_min      3.6740
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.997
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_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       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0151974000
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_diffrn_orient_matrix_UB_22      0.0407807000
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_diffrn_orient_matrix_UB_32      -0.0101899000
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -28
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_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
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3961
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0899
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_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/[\s^2^(Fo^2^)+(0.0571P)^2^+118.0507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2613
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_reflns_threshold_expression     'I > 2\s(I)'
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_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
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_reflns_odcompleteness_iscentric 1
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_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'