A Series of d10Metal Clusters Constructed by 2,6-Bis[3-(pyrazin-2-yl)-1,2,4-triazolyl]pyridine: Crystal Structures and Unusual Luminescences
Pan, Jie; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Gai, Yan-Li; Bawaked, Salem M.; Mokhtar, Mohamed; AL-Thabaiti, Shaeel A.; Hong, Mao-Chun; Crystal Growth & Design 14 (2014) 5011–; doi:10.1021/cg500574x

data_4511955
_publ_section_title
;
 A Series of d10Metal Clusters Constructed by
 2,6-Bis[3-(pyrazin-2-yl)-1,2,4-triazolyl]pyridine: Crystal Structures and
 Unusual Luminescences
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5011
_journal_paper_doi               10.1021/cg500574x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C102 H56 Cd8 N68 O8'
_chemical_formula_weight         3261.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.422(2)
_cell_angle_beta                 112.134(2)
_cell_angle_gamma                101.695(2)
_cell_formula_units_Z            2
_cell_length_a                   17.9776(4)
_cell_length_b                   18.9548(5)
_cell_length_c                   23.0341(6)
_cell_measurement_reflns_used    18984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8790
_cell_measurement_theta_min      3.5740
_cell_volume                     6695.4(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23941
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.616
_exptl_absorpt_correction_T_max  0.4166
_exptl_absorpt_correction_T_min  0.2253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         3.015
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         23941
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+24.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                19340
_reflns_number_total             23941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500574x_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4511953--4511957.cif.'
_cod_original_cell_volume        6695.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511955