#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310162.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_4310162
loop_
_publ_author_name
'Jianghua He'
'Jihong Yu'
'Yuetao Zhang'
'Qinhe Pan'
'Ruren Xu'
_publ_contact_author_address
; 
State Key Lab of Inorganic Synthesis and Preparative Chemistry
College of Chemistry
Jilin University
Changchun 130012
P. R. China
;
_publ_contact_author_email       jihong@mail.jlu.edu.cn
_publ_contact_author_fax         +86-431-5168608
_publ_contact_author_name        'YU JI-HONG'
_publ_contact_author_phone       +86-431-5168608
_publ_section_title
;
Synthesis, Structure, and Luminescent Property of a Heterometallic
Metal-Organic Framework Constructed from Rod-Shaped Secondary Building
Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9279
_journal_page_last               9282
_journal_paper_doi               10.1021/ic051143v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         C18H16NNaO8Zn
_chemical_formula_sum            'C18 H16 N Na O8 Zn'
_chemical_formula_weight         462.68
_chemical_name_systematic
; 
 ? 
;
_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                 111.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.277(6)
_cell_length_b                   14.323(7)
_cell_length_c                   11.328(6)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.30
_cell_volume                     2001.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0427
_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/[σ²(Fo²)+(0.0436P)²+7.8687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2079
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051143vsi20050711_050730.cif
_cod_data_source_block           MOF-CJ2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2001.4(17)
_cod_original_formula_sum        C18H16NNaO8Zn
_cod_database_code               4310162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.11497(3) 0.7500 0.02242(15) Uani 1 2 d S . .
Na1 Na 0.0000 0.0000 1.0000 0.0280(3) Uani 1 2 d S . .
O2 O 0.10944(16) 0.03402(15) 0.8745(2) 0.0325(5) Uani 1 1 d . . .
C7 C 0.1577(2) -0.0209(2) 0.8233(3) 0.0301(6) Uani 1 1 d . . .
C1 C 0.2442(2) -0.0820(2) 0.9135(3) 0.0279(6) Uani 1 1 d . . .
C2 C 0.2943(3) -0.1490(2) 0.8657(3) 0.0359(7) Uani 1 1 d . . .
H2 H 0.2757 -0.1542 0.7783 0.080 Uiso 1 1 calc . . .
O1 O 0.1376(2) 0.0250(2) 1.2084(2) 0.0510(7) Uani 1 1 d . . .
C6 C 0.2740(3) -0.0734(2) 1.0438(3) 0.0352(7) Uani 1 1 d . . .
H6 H 0.2414 -0.0284 1.0770 0.080 Uiso 1 1 calc . . .
C3 C 0.3716(3) -0.2081(2) 0.9466(4) 0.0426(8) Uani 1 1 d . . .
C5 C 0.3523(3) -0.1320(3) 1.1243(3) 0.0519(10) Uani 1 1 d . . .
H5 H 0.3728 -0.1258 1.2118 0.080 Uiso 1 1 calc . . .
O3 O 0.1001(3) 0.2137(2) 0.7235(5) 0.0890(14) Uani 1 1 d . . .
C4 C 0.4000(3) -0.1993(3) 1.0755(4) 0.0519(10) Uani 1 1 d . . .
H4 H 0.4517 -0.2391 1.1302 0.080 Uiso 1 1 calc . . .
C8 C 0.0762(4) 0.2181(3) 0.6053(7) 0.0763(18) Uani 1 1 d . . .
O4 O 0.0091(3) 0.1646(2) 0.5315(6) 0.1089(18) Uani 1 1 d . . .
N1 N 0.2717(7) 0.2709(8) 0.9766(7) 0.078(3) Uani 0.50 1 d P . .
C9 C 0.1883(5) 0.3150(5) 1.0066(11) 0.150(4) Uani 1 1 d . . .
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O2 Zn1 O2 108.38(14) 2_556 . ?
O2 Zn1 O3 130.36(16) 2_556 . ?
O2 Zn1 O3 99.46(14) . . ?
O2 Zn1 O3 99.46(14) 2_556 2_556 ?
O2 Zn1 O3 130.36(16) . 2_556 ?
O3 Zn1 O3 92.1(2) . 2_556 ?
O2 Zn1 Na1 47.58(6) 2_556 2_556 ?
O2 Zn1 Na1 94.96(7) . 2_556 ?
O3 Zn1 Na1 90.72(14) . 2_556 ?
O3 Zn1 Na1 133.24(15) 2_556 2_556 ?
O2 Zn1 Na1 94.96(7) 2_556 . ?
O2 Zn1 Na1 47.58(6) . . ?
O3 Zn1 Na1 133.24(15) . . ?
O3 Zn1 Na1 90.71(14) 2_556 . ?
Na1 Zn1 Na1 119.65(4) 2_556 . ?
O4 Na1 O4 180.0 2_556 6_556 ?
O4 Na1 O1 91.29(16) 2_556 5_557 ?
O4 Na1 O1 88.71(16) 6_556 5_557 ?
O4 Na1 O1 88.71(16) 2_556 . ?
O4 Na1 O1 91.29(16) 6_556 . ?
O1 Na1 O1 180.0 5_557 . ?
O4 Na1 O2 73.84(11) 2_556 . ?
O4 Na1 O2 106.16(11) 6_556 . ?
O1 Na1 O2 81.81(9) 5_557 . ?
O1 Na1 O2 98.19(9) . . ?
O4 Na1 O2 106.16(11) 2_556 5_557 ?
O4 Na1 O2 73.84(11) 6_556 5_557 ?
O1 Na1 O2 98.19(9) 5_557 5_557 ?
O1 Na1 O2 81.81(9) . 5_557 ?
O2 Na1 O2 180.0 . 5_557 ?
O4 Na1 Zn1 52.33(13) 2_556 . ?
O4 Na1 Zn1 127.67(13) 6_556 . ?
O1 Na1 Zn1 58.14(7) 5_557 . ?
O1 Na1 Zn1 121.86(7) . . ?
O2 Na1 Zn1 37.03(5) . . ?
O2 Na1 Zn1 142.97(5) 5_557 . ?
O4 Na1 Zn1 127.67(13) 2_556 5_557 ?
O4 Na1 Zn1 52.33(13) 6_556 5_557 ?
O1 Na1 Zn1 121.86(7) 5_557 5_557 ?
O1 Na1 Zn1 58.14(7) . 5_557 ?
O2 Na1 Zn1 142.97(5) . 5_557 ?
O2 Na1 Zn1 37.03(5) 5_557 5_557 ?
Zn1 Na1 Zn1 180.0 . 5_557 ?
C7 O2 Zn1 113.29(19) . . ?
C7 O2 Na1 130.49(19) . . ?
Zn1 O2 Na1 95.39(8) . . ?
O1 C7 O2 124.0(3) 6 . ?
O1 C7 C1 120.2(3) 6 . ?
O2 C7 C1 115.8(3) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 C7 121.1(3) . . ?
C2 C1 C7 119.6(3) . . ?
C3 C2 C1 120.7(3) . . ?
C7 O1 Na1 144.7(2) 6_556 . ?
C5 C6 C1 119.8(3) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 119.9(4) . 4_546 ?
C2 C3 C8 120.6(4) . 4_546 ?
C4 C5 C6 120.4(3) . . ?
C8 O3 Zn1 105.7(3) . . ?
C3 C4 C5 120.4(3) . . ?
O4 C8 O3 121.6(4) . . ?
O4 C8 C3 119.6(6) . 4_556 ?
O3 C8 C3 118.8(5) . 4_556 ?
C8 O4 Na1 134.3(4) . 2_556 ?
N1 N1 C9 71.2(11) 7_557 7_557 ?
N1 N1 C9 62.0(11) 7_557 . ?
C9 N1 C9 133.2(7) 7_557 . ?
N1 C9 N1 46.8(7) 7_557 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.982(2) 2_556 ?
Zn1 O2 1.982(2) . ?
Zn1 O3 2.038(3) . ?
Zn1 O3 2.038(3) 2_556 ?
Zn1 Na1 3.2760(13) 2_556 ?
Zn1 Na1 3.2761(13) . ?
Na1 O4 2.381(3) 2_556 ?
Na1 O4 2.381(3) 6_556 ?
Na1 O1 2.418(3) 5_557 ?
Na1 O1 2.418(3) . ?
Na1 O2 2.429(2) . ?
Na1 O2 2.429(2) 5_557 ?
Na1 Zn1 3.2761(13) 5_557 ?
O2 C7 1.280(4) . ?
C7 O1 1.230(4) 6 ?
C7 C1 1.504(4) . ?
C1 C6 1.384(4) . ?
C1 C2 1.386(4) . ?
C2 C3 1.384(5) . ?
O1 C7 1.230(4) 6_556 ?
C6 C5 1.384(5) . ?
C3 C4 1.372(6) . ?
C3 C8 1.498(5) 4_546 ?
C5 C4 1.377(6) . ?
O3 C8 1.257(8) . ?
C8 O4 1.237(7) . ?
C8 C3 1.498(5) 4_556 ?
O4 Na1 2.381(3) 2_556 ?
N1 N1 1.095(15) 7_557 ?
N1 C9 1.327(13) 7_557 ?
N1 C9 1.421(13) . ?
C9 N1 1.327(13) 7_557 ?
