Hydrothermal syntheses, crystal structures and luminescence properties of zinc(II) and cadmium(II) coordination polymers based on bifunctional 3,2′:6′,3′′-terpyridine-4′-carboxylic acid
Li, Na; Guo, Hui-Lin; Hu, Huai-Ming; Song, Juan; Xu, Bing; Yang, Meng-Lin; Dong, Fa-Xin; Xue, Gang-Lin; Journal of Solid State Chemistry 198 (2013) 416–423; doi:10.1016/j.jssc.2012.10.028

data_1562765
_publ_section_title
;
 Hydrothermal syntheses, crystal structures and luminescence properties of
 zinc(II) and cadmium(II) coordination polymers based on bifunctional
 3,2&#x2032;:6&#x2032;,3&#x2032;&#x2032;-terpyridine-4&#x2032;-carboxylic
 acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              416
_journal_page_last               423
_journal_paper_doi               10.1016/j.jssc.2012.10.028
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'C25 H13 N3 O9.5 Zn2'
_chemical_formula_weight         638.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                95.031(2)
_cell_angle_beta                 93.761(2)
_cell_angle_gamma                99.255(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0055(11)
_cell_length_b                   10.1466(13)
_cell_length_c                   14.3813(19)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     1144.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5818
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.716
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.728
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3144
_reflns_number_total             4017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-416.cif
_cod_data_source_block           nw0804
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H13 N3 O9.50 Zn2'
_cod_database_code               1562765