Syntheses, Structures, and Photoluminescence of a Novel Class of d10 Metal Complexes Constructed from Pyridine-3,4-dicarboxylic Acid with Different Coordination Architectures
Xinlong Wang; Chao Qin; Enbo Wang; Yangguang Li; Na Hao; Changwen Hu; Lin Xu; Inorganic Chemistry 43 (2004) 1850–1856; doi:10.1021/ic035151s

data_4310725
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of a Novel Class of d10
 Metal Complexes Constructed from Pyridine-3,4-dicarboxylic Acid with
 Different Coordination Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1850
_journal_page_last               1856
_journal_paper_doi               10.1021/ic035151s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C7 H3 N O4 Zn'
_chemical_formula_weight         230.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   8.4225(17)
_cell_length_b                   6.5742(13)
_cell_length_c                   12.899(3)
_cell_measurement_reflns_used    1513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.48
_cell_volume                     714.2(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1513
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                1316
_reflns_number_total             1513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035151ssi20031003_112323.cif
_cod_data_source_block           wbl18b
_cod_original_cell_volume        714.2(2)
_cod_database_code               4310725