Formation of Zn(II) and Cd(II) Coordination Polymers Assembled by Triazine-Based Polycarboxylate and in-Situ-Generated Pyridine-4-thiolate or Dipyridylsulfide Ligands: Observation of an Unusual Luminescence Thermochromism
Qilong Zhu; Tianlu Sheng; Chunhong Tan; Shengmin Hu; Ruibiao Fu; Xintao Wu; Inorganic Chemistry 50 (2011) 7618–7624; doi:10.1021/ic200640g

data_4325878
_publ_section_title
;
 Formation of Zn(II) and Cd(II) Coordination Polymers Assembled by
 Triazine-Based Polycarboxylate and in-Situ-Generated Pyridine-4-thiolate
 or Dipyridylsulfide Ligands: Observation of an Unusual Luminescence
 Thermochromism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7618
_journal_page_last               7624
_journal_paper_doi               10.1021/ic200640g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C50 H54 Cd6 N16 O31 S2'
_chemical_formula_weight         2113.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.285(15)
_cell_length_b                   37.132(14)
_cell_length_c                   9.665(4)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.1938
_cell_volume                     13022(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25220
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             8272
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.0200
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+15.3194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                6756
_reflns_number_total             7379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200640g_si_003.cif
_cod_data_source_block           a
_cod_database_code               4325878