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_7054884
_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       '\w 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/[\s^2^(Fo^2^)+(0.0910P)^2^+13.6742P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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'