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_7054885
_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         'C90 H66 Cd6 Cl12 N18, 2(C1 H1 Cl3), 0.5(O1)'
_chemical_formula_sum            'C92 H68 Cd6 Cl18 N18 O0.5'
_chemical_formula_weight         2746.14
_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            3
_cell_length_a                   16.1561(8)
_cell_length_b                   16.1561(8)
_cell_length_c                   31.8535(14)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    160(10)
_cell_measurement_theta_max      75.0900
_cell_measurement_theta_min      4.1930
_cell_volume                     7200.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_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_environment      air
_diffrn_ambient_temperature      160(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5281
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -94.00   -6.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3585  125.0000  -30.0000 88

  2 omega -118.00  -68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3585  -77.0000 -150.0000 50

  3 omega   36.00   91.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 55

  4 omega   57.00   89.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 32

  5 omega   39.00   90.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 51

  6 omega  107.00  134.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  -90.0000 27

  7 omega   59.00  100.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -105.0000  102.0000 41

  8 omega   76.00  110.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 34

  9 omega   29.00  109.00   1.0000   67.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0945878000
_diffrn_orient_matrix_UB_12      -0.0947293000
_diffrn_orient_matrix_UB_13      -0.0062169000
_diffrn_orient_matrix_UB_21      0.0486785000
_diffrn_orient_matrix_UB_22      -0.0559310000
_diffrn_orient_matrix_UB_23      0.0150500000
_diffrn_orient_matrix_UB_31      -0.0289841000
_diffrn_orient_matrix_UB_32      0.0053899000
_diffrn_orient_matrix_UB_33      0.0454596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6265
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.581
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.537
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.1071
_exptl_crystal_size_mid          0.0673
_exptl_crystal_size_min          0.0264
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2236
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00222b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054884--7054887.cif.'
_cod_original_cell_volume        7200.5(8)
_cod_original_formula_sum        'C92 H68 Cd6 Cl18 N18 O0.50'
_cod_database_code               7054885
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C46 H34 Cd3 Cl9 N9 O0.25'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1(0.08333)
3.a Ternary CH refined with riding coordinates:
 C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C9(H9), C15(H15), C2(H2), C10(H10), C11(H11), C8(H8), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'