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_7054886
_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 Br6 Hg3 N9, 1(Br2 Hg)'
_chemical_formula_sum            'C45 H33 Br8 Hg4 N9'
_chemical_formula_weight         2141.44
_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
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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.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.976(2)
_cell_length_b                   17.976(2)
_cell_length_c                   27.338(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6000
_cell_measurement_theta_min      3.7570
_cell_volume                     7650.4(15)
_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
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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)
;
_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)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_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 0.835
_diffrn_measurement_details
;
  1 omega  -19.00   38.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0068  -99.0000  -60.0000 57

  2 omega  -38.00   27.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0068  -77.0000    0.0000 65
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0134798000
_diffrn_orient_matrix_UB_12      -0.0038025000
_diffrn_orient_matrix_UB_13      -0.0246836000
_diffrn_orient_matrix_UB_21      0.0408038000
_diffrn_orient_matrix_UB_22      0.0074218000
_diffrn_orient_matrix_UB_23      -0.0078426000
_diffrn_orient_matrix_UB_31      -0.0151169000
_diffrn_orient_matrix_UB_32      -0.0447729000
_diffrn_orient_matrix_UB_33      0.0008116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8048
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.542
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22380
_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    2.789
_exptl_crystal_F_000             5796
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.896
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0791
_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/[\s^2^(Fo^2^)+(0.0751P)^2^+187.7281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2046
_reflns_number_total             3980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00222b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7054884--7054887.cif.'
_cod_original_cell_volume        7650.4(18)
_cod_database_code               7054886
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.262
_shelx_estimated_absorpt_t_min   0.147
_reflns_odcompleteness_completeness 99.71
_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:
 C10(H10), C9(H9), C15(H15), C8(H8), C11(H11), C2(H2), C1(H1), C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'