Syntheses, structures and luminescence for zinc coordination polymers based on a multifunctional 4′-(3-carboxyphenyl)- 3,2′:6′,3″-terpyridine ligand
Cheng, Yue; Yang, Meng-Lin; Hu, Huai-Ming; Xu, Bing; Wang, Xiaofang; Xue, Ganglin; Journal of Solid State Chemistry 239 (2016) 121–130; doi:10.1016/j.jssc.2016.04.002

data_1561457
_publ_section_title
;
 Syntheses, structures and luminescence for zinc coordination polymers
 based on a multifunctional 4&#x2032;-(3-carboxyphenyl)-
 3,2&#x2032;:6&#x2032;,3&#x2033;-terpyridine ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              121
_journal_page_last               130
_journal_paper_doi               10.1016/j.jssc.2016.04.002
_journal_volume                  239
_journal_year                    2016
_chemical_formula_sum            'C31 H19 N3 O9 Zn2'
_chemical_formula_weight         708.23
_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                106.361(4)
_cell_angle_beta                 92.044(4)
_cell_angle_gamma                111.717(5)
_cell_formula_units_Z            2
_cell_length_a                   10.207(2)
_cell_length_b                   11.967(3)
_cell_length_c                   12.771(3)
_cell_measurement_reflns_used    797
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.65
_cell_volume                     1373.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6909
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+-0.3352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                2895
_reflns_number_total             4796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-121.cif
_cod_data_source_block           nw1739_0m
_cod_original_cell_volume        1373.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561457