#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7218137
loop_
_publ_author_name
'Ren, Hai-Yun'
'Han, Cai-Yun'
'Qu, Mei'
'Zhang, Xian-Ming'
_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/[σ²(Fo²)+(0.0333P)²+0.2295P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.8623(3) 0.5102(3) 0.0606(3) 0.0199(11) Uani 1 1 d . . .
O1 O 0.686(2) 0.476(2) 0.1245(17) 0.031(5) Uani 1 1 d . . .
O2 O 0.613(2) 0.586(2) 0.2987(18) 0.037(5) Uani 1 1 d . . .
O3 O 0.835(2) 0.087(2) 0.438(2) 0.044(6) Uani 1 1 d . . .
O4 O 0.634(2) -0.013(2) 0.369(2) 0.048(6) Uani 1 1 d . . .
O5 O 1.095(2) -0.318(2) 0.0261(19) 0.040(6) Uani 1 1 d D . .
O6 O 0.888(2) -0.2949(19) 0.1129(19) 0.036(5) Uani 1 1 d . . .
O7 O 0.004(2) 0.510(2) 0.1806(18) 0.034(5) Uani 1 1 d . . .
O8 O 0.207(2) 0.487(2) 0.0887(17) 0.034(5) Uani 1 1 d D . .
C1 C 0.650(3) 0.485(3) 0.223(2) 0.023(6) Uani 1 1 d . . .
C2 C 0.654(3) 0.364(3) 0.248(2) 0.021(6) Uani 1 1 d . . .
C3 C 0.772(3) 0.288(3) 0.215(2) 0.024(6) Uani 1 1 d . . .
H3 H 0.8355 0.3047 0.1673 0.029 Uiso 1 1 calc R . .
C4 C 0.796(3) 0.188(3) 0.251(2) 0.023(6) Uani 1 1 d . . .
C5 C 0.700(3) 0.165(3) 0.324(2) 0.023(6) Uani 1 1 d . . .
C6 C 0.577(3) 0.235(3) 0.349(2) 0.024(6) Uani 1 1 d . . .
H6 H 0.5106 0.2147 0.3928 0.029 Uiso 1 1 calc R . .
C7 C 0.551(3) 0.333(3) 0.312(2) 0.021(6) Uani 1 1 d . . .
C8 C 0.725(3) 0.072(3) 0.380(3) 0.027(7) Uani 1 1 d . . .
C9 C 0.919(3) 0.104(3) 0.205(2) 0.023(6) Uani 1 1 d . . .
C10 C 1.044(3) 0.155(3) 0.184(3) 0.032(7) Uani 1 1 d . . .
H10 H 1.0555 0.2437 0.2062 0.038 Uiso 1 1 calc R . .
C11 C 1.154(3) 0.076(3) 0.132(3) 0.037(8) Uani 1 1 d . . .
H11 H 1.2373 0.1119 0.1182 0.045 Uiso 1 1 calc R . .
C12 C 1.139(3) -0.055(3) 0.099(3) 0.033(7) Uani 1 1 d . . .
H12 H 1.2121 -0.1080 0.0631 0.040 Uiso 1 1 calc R . .
C13 C 1.015(3) -0.108(3) 0.120(2) 0.025(6) Uani 1 1 d . . .
C14 C 0.906(3) -0.028(3) 0.172(2) 0.025(6) Uani 1 1 d . . .
H14 H 0.8229 -0.0639 0.1854 0.029 Uiso 1 1 calc R . .
C15 C 0.995(3) -0.251(3) 0.085(2) 0.028(7) Uani 1 1 d D . .
C16 C 0.412(3) 0.397(3) 0.335(2) 0.021(6) Uani 1 1 d . . .
C17 C 0.348(3) 0.430(3) 0.441(2) 0.025(6) Uani 1 1 d . . .
H17 H 0.3933 0.4145 0.4988 0.030 Uiso 1 1 calc R . .
C18 C 0.217(3) 0.485(3) 0.458(3) 0.031(7) Uani 1 1 d . . .
H18 H 0.1766 0.5085 0.5292 0.037 Uiso 1 1 calc R . .
C19 C 0.147(3) 0.505(3) 0.373(3) 0.029(7) Uani 1 1 d . . .
H19 H 0.0588 0.5399 0.3852 0.035 Uiso 1 1 calc R . .
C20 C 0.208(3) 0.472(3) 0.267(2) 0.021(6) Uani 1 1 d . . .
C21 C 0.340(3) 0.419(3) 0.250(2) 0.022(6) Uani 1 1 d . . .
H21 H 0.3818 0.3981 0.1797 0.026 Uiso 1 1 calc R . .
C22 C 0.134(3) 0.492(3) 0.172(2) 0.024(6) Uani 1 1 d . . .
N1 N 0.889(5) 0.890(5) 0.496(4) 0.042(16) Uani 0.58(7) 1 d PU A 1
H1A H 0.9698 0.9037 0.5353 0.050 Uiso 0.58(7) 1 calc PR A 1
H1B H 0.8759 0.9593 0.4782 0.050 Uiso 0.58(7) 1 calc PR A 1
C23 C 0.91(4) 0.78(3) 0.39(2) 0.10(8) Uani 0.58(7) 1 d PDU A 1
H23A H 0.9996 0.7827 0.3634 0.143 Uiso 0.58(7) 1 calc PR A 1
H23B H 0.8397 0.7834 0.3349 0.143 Uiso 0.58(7) 1 calc PR A 1
H23C H 0.8915 0.7025 0.4032 0.143 Uiso 0.58(7) 1 calc PR A 1
C24 C 0.78(3) 0.89(3) 0.57(2) 0.08(7) Uani 0.58(7) 1 d PDU A 1
H24A H 0.7954 0.9523 0.6419 0.124 Uiso 0.58(7) 1 calc PR A 1
H24B H 0.7776 0.8037 0.5748 0.124 Uiso 0.58(7) 1 calc PR A 1
H24C H 0.6915 0.8984 0.5379 0.124 Uiso 0.58(7) 1 calc PR A 1
N1B N 0.766(8) 0.823(6) 0.450(6) 0.04(2) Uani 0.42(7) 1 d PU A 2
H1BA H 0.6995 0.7596 0.4304 0.053 Uiso 0.42(7) 1 calc PR A 2
H1BB H 0.7323 0.8862 0.4316 0.053 Uiso 0.42(7) 1 calc PR A 2
C23B C 0.88(5) 0.78(3) 0.39(2) 0.07(7) Uani 0.42(7) 1 d PDU A 2
H23D H 0.8538 0.7456 0.3085 0.101 Uiso 0.42(7) 1 calc PR A 2
H23E H 0.9158 0.7075 0.4048 0.101 Uiso 0.42(7) 1 calc PR A 2
H23F H 0.9496 0.8439 0.4039 0.101 Uiso 0.42(7) 1 calc PR A 2
C24B C 0.78(5) 0.87(4) 0.58(3) 0.08(9) Uani 0.42(7) 1 d PDU A 2
H24D H 0.6954 0.8965 0.6152 0.120 Uiso 0.42(7) 1 calc PR A 2
H24E H 0.8451 0.9504 0.6043 0.120 Uiso 0.42(7) 1 calc PR A 2
H24F H 0.8265 0.8106 0.6015 0.120 Uiso 0.42(7) 1 calc PR A 2
N2 N 0.512(5) 0.766(5) 0.223(6) 0.06(2) Uani 0.71(10) 1 d PU B 1
H2A H 0.5540 0.6998 0.2324 0.076 Uiso 0.71(10) 1 calc PR B 1
H2B H 0.5612 0.8379 0.2647 0.076 Uiso 0.71(10) 1 calc PR B 1
C25 C 0.37(2) 0.775(19) 0.268(18) 0.09(5) Uani 0.71(10) 1 d PDU B 1
H25A H 0.3795 0.7929 0.3479 0.140 Uiso 0.71(10) 1 calc PR B 1
H25B H 0.3222 0.6958 0.2304 0.140 Uiso 0.71(10) 1 calc PR B 1
H25C H 0.3255 0.8437 0.2570 0.140 Uiso 0.71(10) 1 calc PR B 1
C26 C 0.52(2) 0.75(2) 0.104(16) 0.10(7) Uani 0.71(10) 1 d PDU B 1
H26A H 0.6184 0.7299 0.0806 0.150 Uiso 0.71(10) 1 calc PR B 1
H26B H 0.4955 0.8248 0.0949 0.150 Uiso 0.71(10) 1 calc PR B 1
H26C H 0.4629 0.6774 0.0589 0.150 Uiso 0.71(10) 1 calc PR B 1
N2B N 0.442(13) 0.690(13) 0.173(14) 0.06(5) Uani 0.29(10) 1 d PU B 2
H2BA H 0.5098 0.6690 0.2116 0.073 Uiso 0.29(10) 1 calc PR B 2
H2BB H 0.3876 0.6194 0.1390 0.073 Uiso 0.29(10) 1 calc PR B 2
C25B C 0.35(5) 0.79(5) 0.26(3) 0.08(12) Uani 0.29(10) 1 d PDU B 2
H25D H 0.3026 0.7528 0.3068 0.119 Uiso 0.29(10) 1 calc PR B 2
H25E H 0.2828 0.8229 0.2231 0.119 Uiso 0.29(10) 1 calc PR B 2
H25F H 0.4092 0.8618 0.3096 0.119 Uiso 0.29(10) 1 calc PR B 2
C26B C 0.50(4) 0.72(5) 0.09(3) 0.07(10) Uani 0.29(10) 1 d PDU B 2
H26D H 0.5291 0.6414 0.0336 0.106 Uiso 0.29(10) 1 calc PR B 2
H26E H 0.5838 0.7725 0.1249 0.106 Uiso 0.29(10) 1 calc PR B 2
H26F H 0.4377 0.7638 0.0653 0.106 Uiso 0.29(10) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O8 101.0(8) . 2_665
O1 Zn1 O7 101.2(8) . 1_655
O8 Zn1 O7 157.6(8) 2_665 1_655
O1 Zn1 O6 107.5(9) . 1_565
O8 Zn1 O6 86.3(9) 2_665 1_565
O7 Zn1 O6 90.2(9) 1_655 1_565
O1 Zn1 O5 94.7(9) . 2_755
O8 Zn1 O5 87.6(9) 2_665 2_755
O7 Zn1 O5 87.3(9) 1_655 2_755
O6 Zn1 O5 157.7(9) 1_565 2_755
O1 Zn1 Zn1 165.6(6) . 2_765
O8 Zn1 Zn1 80.0(6) 2_665 2_765
O7 Zn1 Zn1 77.7(6) 1_655 2_765
O6 Zn1 Zn1 86.9(6) 1_565 2_765
O5 Zn1 Zn1 70.9(6) 2_755 2_765
C1 O1 Zn1 133.8(19) . .
C15 O5 Zn1 138(2) . 2_755
C15 O6 Zn1 119.0(18) . 1_545
C22 O7 Zn1 129(2) . 1_455
C22 O8 Zn1 126.9(19) . 2_665
O2 C1 O1 124(3) . .
O2 C1 C2 118(2) . .
O1 C1 C2 118(3) . .
C3 C2 C7 119(2) . .
C3 C2 C1 118(2) . .
C7 C2 C1 123(2) . .
C4 C3 C2 122(2) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 118(2) . .
C3 C4 C9 119(2) . .
C5 C4 C9 122(2) . .
C6 C5 C4 119(3) . .
C6 C5 C8 118(2) . .
C4 C5 C8 123(2) . .
C7 C6 C5 123(2) . .
C7 C6 H6 118.6 . .
C5 C6 H6 118.6 . .
C6 C7 C2 118(2) . .
C6 C7 C16 120(2) . .
C2 C7 C16 123(2) . .
O4 C8 O3 125(3) . .
O4 C8 C5 118(3) . .
O3 C8 C5 117(3) . .
C10 C9 C14 118(2) . .
C10 C9 C4 121(2) . .
C14 C9 C4 121(2) . .
C9 C10 C11 121(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 120(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120(3) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 119(3) . .
C12 C13 C15 121(3) . .
C14 C13 C15 119(3) . .
C13 C14 C9 122(3) . .
C13 C14 H14 119.2 . .
C9 C14 H14 119.2 . .
O6 C15 O5 125(3) . .
O6 C15 C13 120(3) . .
O5 C15 C13 115(3) . .
C21 C16 C17 118(2) . .
C21 C16 C7 120(2) . .
C17 C16 C7 122(3) . .
C18 C17 C16 120(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 121(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 120(3) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 119(3) . .
C21 C20 C22 120(2) . .
C19 C20 C22 121(2) . .
C20 C21 C16 122(2) . .
C20 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
O7 C22 O8 126(3) . .
O7 C22 C20 118(3) . .
O8 C22 C20 116(2) . .
C24 N1 C23 119(10) . .
C24 N1 H1A 107.6 . .
C23 N1 H1A 107.6 . .
C24 N1 H1B 107.6 . .
C23 N1 H1B 107.6 . .
H1A N1 H1B 107.0 . .
C23B N1B C24B 117(10) . .
C23B N1B H1BA 108.0 . .
C24B N1B H1BA 108.0 . .
C23B N1B H1BB 108.0 . .
C24B N1B H1BB 108.0 . .
H1BA N1B H1BB 107.2 . .
N1B C23B H23D 109.5 . .
N1B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
N1B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
N1B C24B H24D 109.5 . .
N1B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
N1B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C25 N2 C26 117(10) . .
C25 N2 H2A 108.0 . .
C26 N2 H2A 108.0 . .
C25 N2 H2B 108.0 . .
C26 N2 H2B 108.0 . .
H2A N2 H2B 107.3 . .
C26B N2B C25B 119(10) . .
C26B N2B H2BA 107.5 . .
C25B N2B H2BA 107.5 . .
C26B N2B H2BB 107.5 . .
C25B N2B H2BB 107.5 . .
H2BA N2B H2BB 107.0 . .
N2B C25B H25D 109.5 . .
N2B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
N2B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
N2B C26B H26D 109.5 . .
N2B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
N2B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.971(19) .
Zn1 O8 2.03(2) 2_665
Zn1 O7 2.04(2) 1_655
Zn1 O6 2.05(2) 1_565
Zn1 O5 2.07(2) 2_755
Zn1 Zn1 3.027(6) 2_765
O1 C1 1.27(3) .
O2 C1 1.24(3) .
O3 C8 1.25(4) .
O4 C8 1.25(3) .
O5 C15 1.29(3) .
O5 Zn1 2.07(2) 2_755
O6 C15 1.24(3) .
O6 Zn1 2.05(2) 1_545
O7 C22 1.25(3) .
O7 Zn1 2.04(2) 1_455
O8 C22 1.27(3) .
O8 Zn1 2.03(2) 2_665
C1 C2 1.51(4) .
C2 C3 1.40(4) .
C2 C7 1.41(4) .
C3 C4 1.39(4) .
C3 H3 0.9300 .
C4 C5 1.40(4) .
C4 C9 1.49(4) .
C5 C6 1.39(4) .
C5 C8 1.51(4) .
C6 C7 1.39(4) .
C6 H6 0.9300 .
C7 C16 1.49(4) .
C9 C10 1.39(4) .
C9 C14 1.39(4) .
C10 C11 1.39(4) .
C10 H10 0.9300 .
C11 C12 1.38(4) .
C11 H11 0.9300 .
C12 C13 1.39(4) .
C12 H12 0.9300 .
C13 C14 1.39(4) .
C13 C15 1.50(4) .
C14 H14 0.9300 .
C16 C21 1.39(4) .
C16 C17 1.40(4) .
C17 C18 1.39(4) .
C17 H17 0.9300 .
C18 C19 1.37(4) .
C18 H18 0.9300 .
C19 C20 1.39(4) .
C19 H19 0.9300 .
C20 C21 1.39(4) .
C20 C22 1.49(4) .
C21 H21 0.9300 .
N1 C24 1.4(2) .
N1 C23 1.5(3) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
N1B C23B 1.3(4) .
N1B C24B 1.5(4) .
N1B H1BA 0.9000 .
N1B H1BB 0.9000 .
C23B H23D 0.9600 .
C23B H23E 0.9600 .
C23B H23F 0.9600 .
C24B H24D 0.9600 .
C24B H24E 0.9600 .
C24B H24F 0.9600 .
N2 C25 1.44(19) .
N2 C26 1.46(19) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N2B C26B 1.3(4) .
N2B C25B 1.6(4) .
N2B H2BA 0.9000 .
N2B H2BB 0.9000 .
C25B H25D 0.9600 .
C25B H25E 0.9600 .
C25B H25F 0.9600 .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
