Luminescent Group 12 Metal Tetracarboxylate Networks for Probe Metal Ions
Ren, Hai-Yun; Han, Cai-Yun; Qu, Mei; Zhang, Xian-Ming; RSC Adv.  (2014) –; doi:10.1039/C4RA05275G

data_7218137
_publ_section_title
;
 Luminescent Group 12 Metal Tetracarboxylate Networks for Probe Metal Ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA05275G
_journal_year                    2014
_chemical_formula_sum            'C26 H26 N2 O8 Zn'
_chemical_formula_weight         559.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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                112.512(6)
_cell_angle_beta                 90.364(4)
_cell_angle_gamma                91.241(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5418(4)
_cell_length_b                   11.2720(8)
_cell_length_c                   12.7837(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1269.72(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9378
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.020
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      12.370
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0333P)^2^+0.2295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4405
_reflns_number_total             5337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05275g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1269.72(12)
_cod_database_code               7218137