#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218177.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_7218177
loop_
_publ_author_name
'Calahorro, Antonio J.'
'Macchi, Piero'
'Salinas-Castillo, Alfonso'
'Sebastián, Eider San'
'Seco, José M.'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Photoluminescence of the first examples of metal--organic frameworks with
 two novel tetrazolatephenyl acetic acid derivatives: an experimental and
 theoretical study
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10492
_journal_paper_doi               10.1039/C4CE00662C
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C9 H6 N4 O2 Zn'
_chemical_formula_weight         267.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-03-25T13:56:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4858(3)
_cell_length_b                   18.8309(6)
_cell_length_c                   4.8130(2)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9774
_cell_measurement_theta_min      1.9382
_cell_volume                     950.36(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0143003
_diffrn_orient_matrix_UB_12      -0.0368036
_diffrn_orient_matrix_UB_13      -0.001562
_diffrn_orient_matrix_UB_21      0.0657294
_diffrn_orient_matrix_UB_22      -0.0079102
_diffrn_orient_matrix_UB_23      -0.0156715
_diffrn_orient_matrix_UB_31      0.0067716
_diffrn_orient_matrix_UB_32      -0.0012437
_diffrn_orient_matrix_UB_33      0.1466175
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5822
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.1981
_exptl_crystal_size_mid          0.0784
_exptl_crystal_size_min          0.0556
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.1362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1835
_reflns_number_total             2031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00662c2.cif
_cod_data_source_block           a2901
_cod_depositor_comments
'Adding full bibliography for 7218177--7218178.cif.'
_cod_database_code               7218177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
C18 C 0.8568(3) 0.41181(16) 0.7901(10) 0.0263(7) Uani 1 1 d .
C17 C 0.7812(4) 0.46730(19) 0.9416(8) 0.0360(9) Uani 1 1 d .
H17A H 0.8285 0.4808 1.1066 0.043 Uiso 1 1 calc R
H17B H 0.702 0.4458 1.0031 0.043 Uiso 1 1 calc R
C13 C 0.7491(3) 0.53387(16) 0.7833(8) 0.0284(7) Uani 1 1 d .
C12 C 0.8085(3) 0.59748(17) 0.8508(8) 0.0272(8) Uani 1 1 d .
H12 H 0.8703 0.5982 0.9895 0.033 Uiso 1 1 calc R
C11 C 0.7772(4) 0.66004(17) 0.7146(7) 0.0259(8) Uani 1 1 d .
C16 C 0.6861(4) 0.66000(18) 0.5065(8) 0.0321(9) Uani 1 1 d .
H16 H 0.666 0.7017 0.4127 0.039 Uiso 1 1 calc R
C15 C 0.6251(4) 0.5967(2) 0.4396(9) 0.0358(9) Uani 1 1 d .
H15 H 0.5629 0.5962 0.3019 0.043 Uiso 1 1 calc R
C14 C 0.6563(4) 0.53474(19) 0.5765(9) 0.0328(8) Uani 1 1 d .
H14 H 0.6146 0.4928 0.5299 0.039 Uiso 1 1 calc R
C5 C 0.8385(3) 0.72618(15) 0.8141(11) 0.0249(6) Uani 1 1 d .
N1 N 0.7820(3) 0.78766(14) 0.8655(7) 0.0296(8) Uani 1 1 d .
N2 N 0.8730(3) 0.83122(16) 0.9735(9) 0.0393(9) Uani 1 1 d .
N3 N 0.9795(3) 0.79717(17) 0.9807(8) 0.0390(8) Uani 1 1 d .
N4 N 0.9626(3) 0.73112(15) 0.8790(6) 0.0285(8) Uani 1 1 d .
O1 O 0.8977(3) 0.35853(15) 0.9191(6) 0.0340(6) Uani 1 1 d .
O2 O 0.8745(2) 0.41882(13) 0.5336(5) 0.0288(6) Uani 1 1 d .
Zn1 Zn 0.60971(3) 0.831415(17) 0.81444(13) 0.02440(12) 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 0 '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 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0328
-1 -1 0 0.0228
0 0 -1 0.099
0 0 1 0.099
0 1 0 0.0346
0 -1 0 0.0346
1 -1 0 0.0329
-1 1 0 0.0329
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 C18 O1 121.3(4) . .
O2 C18 C17 118.9(3) . .
O1 C18 C17 119.8(4) . .
C18 C17 C13 116.9(3) . .
C12 C13 C14 118.1(3) . .
C12 C13 C17 120.0(4) . .
C14 C13 C17 121.9(3) . .
C11 C12 C13 121.0(4) . .
C16 C11 C12 120.3(3) . .
C16 C11 C5 122.3(3) . .
C12 C11 C5 117.3(4) . .
C11 C16 C15 119.1(3) . .
C14 C15 C16 120.3(4) . .
C15 C14 C13 121.2(4) . .
N1 C5 N4 109.2(3) . .
N1 C5 C11 127.0(3) . .
N4 C5 C11 123.7(3) . .
C5 N1 N2 106.6(3) . .
C5 N1 Zn1 137.8(2) . .
N2 N1 Zn1 115.6(2) . .
N3 N2 N1 108.5(3) . .
N2 N3 N4 109.6(3) . .
C5 N4 N3 106.0(3) . .
C5 N4 Zn1 133.1(2) . 4_565
N3 N4 Zn1 120.5(2) . 4_565
C18 O1 Zn1 132.2(3) . 3_645
C18 O2 Zn1 116.9(2) . 3_644
O2 Zn1 N4 118.94(12) 3_655 4_465
O2 Zn1 O1 107.75(11) 3_655 3_654
N4 Zn1 O1 106.09(11) 4_465 3_654
O2 Zn1 N1 101.73(11) 3_655 .
N4 Zn1 N1 116.27(12) 4_465 .
O1 Zn1 N1 105.10(13) 3_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C18 O2 1.255(6) .
C18 O1 1.255(4) .
C18 C17 1.501(5) .
C17 C13 1.505(5) .
C13 C12 1.389(5) .
C13 C14 1.392(5) .
C12 C11 1.388(5) .
C11 C16 1.384(5) .
C11 C5 1.481(4) .
C16 C15 1.390(5) .
C15 C14 1.380(5) .
C5 N1 1.324(4) .
C5 N4 1.342(4) .
N1 N2 1.361(4) .
N1 Zn1 2.001(3) .
N2 N3 1.287(4) .
N3 N4 1.348(4) .
N4 Zn1 1.965(3) 4_565
O1 Zn1 1.972(3) 3_645
O2 Zn1 1.962(3) 3_644
Zn1 O2 1.962(3) 3_655
Zn1 N4 1.965(3) 4_465
Zn1 O1 1.972(3) 3_654
