Hydrothermal Synthesis, Structures, and Photoluminescent Properties of Benzenepentacarboxylate Bridged Networks Incorporating Zinc(II)-Hydroxide Clusters or Zinc(II)-Carboxylate Layers
Jing Wang; Zhuojia Lin; Yong-Cong Ou; Nai-Liang Yang; Yue-Hua Zhang; Ming-Liang Tong; Inorganic Chemistry 47 (2008) 190–199; doi:10.1021/ic701721t

data_4304240
_publ_section_title
;
Hydrothermal Synthesis, Structures, and Photoluminescent Properties of
Benzenepentacarboxylate Bridged Networks Incorporating Zinc(II)-Hydroxide
Clusters or Zinc(II)-Carboxylate Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              190
_journal_page_last               199
_journal_paper_doi               10.1021/ic701721t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C21 H11 N2 O11 Zn2.5'
_chemical_formula_weight         630.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0298(14)
_cell_length_b                   13.9683(11)
_cell_length_c                   19.3375(16)
_cell_measurement_temperature    293(2)
_cell_volume                     4505.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9459
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.8120
_exptl_absorpt_correction_T_min  0.6990
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+14.8855P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3646
_reflns_number_total             4402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701721t-file002.cif
_cod_data_source_block           ZNM
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H11 N2 O11 Zn2.50'
_cod_database_code               4304240