Series of 2D and 3D Coordination Polymers Based on 1,2,3,4-Benzenetetracarboxylate and N-Donor Ligands: Synthesis, Topological Structures, and Photoluminescent Properties
Lai-Ping Zhang; Jian-Fang Ma; Jin Yang; Yuan-Yuan Pang; Ji-Cheng Ma; Inorganic Chemistry 49 (2010) 1535–1550; doi:10.1021/ic9019553

data_4314780
_publ_contact_author_address
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_phone       +86-431-85098620
_publ_section_title
;
 Series of 2D and 3D Coordination Polymers Based on
 1,2,3,4-Benzenetetracarboxylate and N-Donor Ligands: Synthesis,
 Topological Structures, and Photoluminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1535
_journal_page_last               1550
_journal_paper_doi               10.1021/ic9019553
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H12 O22 Zn5, 2(H2 O)'
_chemical_formula_sum            'C10 H8 O12 Zn2.5'
_chemical_formula_weight         483.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.874(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2270(18)
_cell_length_b                   15.907(3)
_cell_length_c                   11.981(3)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      4.4
_cell_volume                     1318.0(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    4.601
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                2300
_reflns_number_total             3180
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic9019553_si_002_3.cif
_cod_data_source_block           Compound-3
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H8 O12 Zn2.50'
_cod_database_code               4314780