#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207026.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_7207026
loop_
_publ_author_name
'Sun, Lin'
'Ma, Li'
'Cai, Jin-Biao'
'Liang, Li'
'Deng, Hong'
_publ_section_title
;
 Novel tetrazole-based metal--organic frameworks constructed from in situ
 synthesize bifunctional ligands: syntheses, structure and luminescent
 properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              890
_journal_paper_doi               10.1039/c1ce05829k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C8 H7 N5 O2 Zn), 4(H O0.50)'
_chemical_formula_sum            'C16 H20 N10 O7 Zn2'
_chemical_formula_weight         595.20
_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                 119.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.896(3)
_cell_length_b                   16.987(3)
_cell_length_c                   9.7748(19)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.83
_cell_volume                     2451.7(8)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6194
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+3.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1865
_reflns_number_total             2210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05829k.txt
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C16 H20 N10 O7 Zn2 '
_cod_database_code               7207026
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
Zn1 Zn 0.23336(3) 0.39258(2) 1.15347(4) 0.03146(18) Uani 1 1 d .
O2 O 0.14095(17) 0.31088(17) 1.0896(3) 0.0497(7) Uani 1 1 d .
C3 C 0.0634(3) 0.3405(2) 0.9999(4) 0.0400(9) Uani 1 1 d .
O1 O 0.0501(2) 0.41099(18) 0.9796(4) 0.0690(10) Uani 1 1 d .
C2 C 0.2089(2) 0.5113(2) 0.8983(4) 0.0323(8) Uani 1 1 d .
N4 N 0.2469(2) 0.44728(17) 0.9849(3) 0.0332(7) Uani 1 1 d .
C4 C -0.0134(2) 0.2831(2) 0.9186(4) 0.0347(8) Uani 1 1 d .
C5 C -0.0987(2) 0.3106(2) 0.8182(4) 0.0383(9) Uani 1 1 d .
H5 H -0.1090 0.3644 0.8006 0.046 Uiso 1 1 calc R
C8 C -0.0005(3) 0.2031(2) 0.9401(5) 0.0498(11) Uani 1 1 d .
H8 H 0.0565 0.1826 1.0069 0.060 Uiso 1 1 calc R
C6 C -0.1687(2) 0.2581(2) 0.7441(4) 0.0391(9) Uani 1 1 d .
H6 H -0.2264 0.2774 0.6774 0.047 Uiso 1 1 calc R
C7 C -0.0738(3) 0.1540(2) 0.8609(5) 0.0491(11) Uani 1 1 d .
H7 H -0.0647 0.0999 0.8753 0.059 Uiso 1 1 calc R
N5 N -0.15704(19) 0.18015(17) 0.7643(3) 0.0356(7) Uani 1 1 d .
N3 N 0.3082(2) 0.4212(2) 0.9454(4) 0.0433(8) Uani 1 1 d .
C1 C 0.1383(3) 0.5604(3) 0.9017(6) 0.0649(14) Uani 1 1 d .
H1A H 0.0890 0.5667 0.7971 0.097 Uiso 1 1 calc R
H1B H 0.1630 0.6111 0.9446 0.097 Uiso 1 1 calc R
H1C H 0.1167 0.5355 0.9654 0.097 Uiso 1 1 calc R
N1 N 0.2461(2) 0.52475(18) 0.8070(3) 0.0352(7) Uani 1 1 d .
N2 N 0.3078(2) 0.4670(2) 0.8394(4) 0.0447(8) Uani 1 1 d .
O1W O 0.4074(3) 0.4145(3) 0.6742(6) 0.1068(15) Uani 1 1 d .
H1WB H 0.4178 0.3649 0.6948 0.160 Uiso 1 1 d R
H1WA H 0.4038 0.4326 0.7525 0.160 Uiso 1 1 d R
O2W O 0.1665(5) 0.7703(4) 0.8806(7) 0.0638(18) Uani 0.50 1 d P
H2WB H 0.2195 0.7538 0.9394 0.096 Uiso 0.50 1 d PR
H2WA H 0.1345 0.7302 0.8379 0.096 Uiso 0.50 1 d PR
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
O2 Zn1 N1 121.33(12) . 6_566
O2 Zn1 N4 117.46(12) . .
N1 Zn1 N4 106.26(12) 6_566 .
O2 Zn1 N5 96.75(12) . 8_556
N1 Zn1 N5 106.79(12) 6_566 8_556
N4 Zn1 N5 106.31(12) . 8_556
C3 O2 Zn1 109.5(3) . .
O1 C3 O2 123.2(4) . .
O1 C3 C4 120.6(3) . .
O2 C3 C4 116.2(3) . .
N4 C2 N1 108.9(3) . .
N4 C2 C1 126.4(3) . .
N1 C2 C1 124.7(3) . .
C2 N4 N3 106.7(3) . .
C2 N4 Zn1 133.5(2) . .
N3 N4 Zn1 119.7(2) . .
C5 C4 C8 118.7(4) . .
C5 C4 C3 119.5(3) . .
C8 C4 C3 121.8(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C4 C8 C7 118.7(4) . .
C4 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N5 C6 C5 122.5(3) . .
N5 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
N5 C7 C8 123.1(4) . .
N5 C7 H7 118.4 . .
C8 C7 H7 118.4 . .
C7 N5 C6 117.6(3) . .
C7 N5 Zn1 123.1(3) . 8_455
C6 N5 Zn1 119.3(2) . 8_455
N2 N3 N4 109.0(3) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 N1 N2 106.2(3) . .
C2 N1 Zn1 135.2(2) . 6_565
N2 N1 Zn1 118.5(2) . 6_565
N3 N2 N1 109.1(3) . .
H1WB O1W H1WA 103.7 . .
H2WB O2W H2WA 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.951(3) .
Zn1 N1 1.989(3) 6_566
Zn1 N4 2.000(3) .
Zn1 N5 2.044(3) 8_556
O2 C3 1.273(5) .
C3 O1 1.216(5) .
C3 C4 1.506(5) .
C2 N4 1.336(5) .
C2 N1 1.338(4) .
C2 C1 1.468(5) .
N4 N3 1.345(4) .
C4 C5 1.372(5) .
C4 C8 1.376(6) .
C5 C6 1.373(5) .
C5 H5 0.9300 .
C8 C7 1.377(5) .
C8 H8 0.9300 .
C6 N5 1.340(5) .
C6 H6 0.9300 .
C7 N5 1.333(5) .
C7 H7 0.9300 .
N5 Zn1 2.044(3) 8_455
N3 N2 1.294(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
N1 N2 1.352(4) .
N1 Zn1 1.989(3) 6_565
O1W H1WB 0.8639 .
O1W H1WA 0.8551 .
O2W H2WB 0.8426 .
O2W H2WA 0.8431 .
