#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:03:42 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233210 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/56/7235664.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_7235664
loop_
_publ_author_name
'He, Hongming'
'Sun, Fuxing'
'Zhao, Nian'
'Yuan, Rongrong'
'Zhu, Guangshan'
_publ_section_title
;
 Three novel zinc(ii) metal--organic frameworks based on three tetrazolate
 ligands: synthesis, structures and photoluminescence
;
_journal_issue                   41
_journal_name_full               'RSC Adv.'
_journal_page_first              21535
_journal_paper_doi               10.1039/C4RA02872D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C8 H3 Br N8 O Zn'
_chemical_formula_sum            'C8 H3 Br N8 O Zn'
_chemical_formula_weight         372.47
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.280(2)
_cell_length_b                   13.280(2)
_cell_length_c                   13.533(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2386.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13963
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  0.4108
_exptl_absorpt_correction_T_min  0.2208
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1439
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0331
_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)+(0.0457P)²+3.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1200
_reflns_number_total             1561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02872d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P4(2)/ncm
_cod_database_code               7235664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-x, y+1/2, -z+1/2'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'x, -y-1/2, z-1/2'
'y, x, 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
Br1 Br 0.66304(3) 0.66304(3) 0.82402(7) 0.0692(3) Uani 1 2 d S
Zn1 Zn 0.5000 0.0000 1.0000 0.02261(18) Uani 1 4 d S
Zn2 Zn 0.7500 0.2500 0.7500 0.02251(18) Uani 1 4 d S
N1 N 0.62853(19) 0.23672(19) 0.83844(19) 0.0258(5) Uani 1 1 d .
N2 N 0.6218(2) 0.13955(19) 0.8667(2) 0.0290(6) Uani 1 1 d .
N3 N 0.53816(19) 0.12969(19) 0.9152(2) 0.0290(6) Uani 1 1 d .
N4 N 0.4885(2) 0.2175(2) 0.9226(2) 0.0325(6) Uani 1 1 d .
O1 O 0.40574(19) 0.09426(19) 1.0885(3) 0.0438(9) Uani 1 2 d S
C1 C 0.5470(2) 0.2830(2) 0.8746(2) 0.0256(6) Uani 1 1 d .
C2 C 0.5194(2) 0.3905(2) 0.8646(2) 0.0253(6) Uani 1 1 d .
C3 C 0.4182(2) 0.4182(2) 0.8703(3) 0.0281(9) Uani 1 2 d S
H3 H 0.3690 0.3690 0.8781 0.034 Uiso 1 2 calc SR
C4 C 0.5638(2) 0.5638(2) 0.8448(4) 0.0307(10) Uani 1 2 d S
C5 C 0.5936(2) 0.4638(2) 0.8519(2) 0.0289(7) Uani 1 1 d .
H5 H 0.6613 0.4461 0.8483 0.035 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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
N3 Zn1 N3 84.58(15) . 6_547
N3 Zn1 N3 180.0 . 9_657
N3 Zn1 N3 95.42(15) 6_547 9_657
N3 Zn1 N3 95.42(15) . 14_665
N3 Zn1 N3 180.0 6_547 14_665
N3 Zn1 N3 84.58(15) 9_657 14_665
N3 Zn1 O1 91.85(10) . 9_657
N3 Zn1 O1 88.15(10) 6_547 9_657
N3 Zn1 O1 88.15(10) 9_657 9_657
N3 Zn1 O1 91.85(10) 14_665 9_657
N3 Zn1 O1 88.15(10) . .
N3 Zn1 O1 91.85(10) 6_547 .
N3 Zn1 O1 91.85(10) 9_657 .
N3 Zn1 O1 88.15(10) 14_665 .
O1 Zn1 O1 180.00(11) 9_657 .
N1 Zn2 N1 110.63(7) 3_655 12_657
N1 Zn2 N1 110.63(8) 3_655 10_667
N1 Zn2 N1 107.18(15) 12_657 10_667
N1 Zn2 N1 107.18(15) 3_655 .
N1 Zn2 N1 110.63(8) 12_657 .
N1 Zn2 N1 110.63(7) 10_667 .
C1 N1 N2 106.4(2) . .
C1 N1 Zn2 145.6(2) . .
N2 N1 Zn2 107.77(19) . .
N3 N2 N1 107.3(2) . .
N2 N3 N4 111.8(2) . .
N2 N3 Zn1 123.9(2) . .
N4 N3 Zn1 123.0(2) . .
C1 N4 N3 104.1(2) . .
N4 C1 N1 110.5(3) . .
N4 C1 C2 121.9(3) . .
N1 C1 C2 127.6(3) . .
C3 C2 C5 120.2(3) . .
C3 C2 C1 119.2(3) . .
C5 C2 C1 120.6(3) . .
C2 C3 C2 120.4(4) . 16
C2 C3 H3 119.8 . .
C2 C3 H3 119.8 16 .
C5 C4 C5 122.7(4) . 16
C5 C4 Br1 118.6(2) . .
C5 C4 Br1 118.6(2) 16 .
C4 C5 C2 118.3(3) . .
C4 C5 H5 120.9 . .
C2 C5 H5 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.885(4) .
Zn1 N3 2.131(3) .
Zn1 N3 2.131(3) 6_547
Zn1 N3 2.131(3) 9_657
Zn1 N3 2.131(3) 14_665
Zn1 O1 2.138(3) 9_657
Zn1 O1 2.138(3) .
Zn2 N1 2.016(3) 3_655
Zn2 N1 2.016(3) 12_657
Zn2 N1 2.016(3) 10_667
Zn2 N1 2.016(3) .
N1 C1 1.337(4) .
N1 N2 1.349(3) .
N2 N3 1.297(4) .
N3 N4 1.343(4) .
N4 C1 1.335(4) .
C1 C2 1.481(4) .
C2 C3 1.395(4) .
C2 C5 1.397(4) .
C3 C2 1.395(4) 16
C3 H3 0.9300 .
C4 C5 1.389(4) .
C4 C5 1.389(4) 16
C5 H5 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Zn2 N1 C1 105.7(4) 3_655 .
N1 Zn2 N1 C1 -133.6(4) 12_657 .
N1 Zn2 N1 C1 -15.0(4) 10_667 .
N1 Zn2 N1 N2 -82.29(19) 3_655 .
N1 Zn2 N1 N2 38.40(16) 12_657 .
N1 Zn2 N1 N2 157.0(2) 10_667 .
C1 N1 N2 N3 1.6(3) . .
Zn2 N1 N2 N3 -173.7(2) . .
N1 N2 N3 N4 -1.3(3) . .
N1 N2 N3 Zn1 -168.4(2) . .
N3 Zn1 N3 N2 61.7(2) 6_547 .
N3 Zn1 N3 N2 -169.9(4) 9_657 .
N3 Zn1 N3 N2 -118.3(2) 14_665 .
O1 Zn1 N3 N2 -26.2(3) 9_657 .
O1 Zn1 N3 N2 153.8(3) . .
N3 Zn1 N3 N4 -104.0(3) 6_547 .
N3 Zn1 N3 N4 24.4(6) 9_657 .
N3 Zn1 N3 N4 76.0(3) 14_665 .
O1 Zn1 N3 N4 168.1(3) 9_657 .
O1 Zn1 N3 N4 -11.9(3) . .
N2 N3 N4 C1 0.4(4) . .
Zn1 N3 N4 C1 167.6(2) . .
N3 N4 C1 N1 0.6(4) . .
N3 N4 C1 C2 179.7(3) . .
N2 N1 C1 N4 -1.4(3) . .
Zn2 N1 C1 N4 170.6(3) . .
N2 N1 C1 C2 179.6(3) . .
Zn2 N1 C1 C2 -8.4(6) . .
N4 C1 C2 C3 -24.6(5) . .
N1 C1 C2 C3 154.3(4) . .
N4 C1 C2 C5 153.9(3) . .
N1 C1 C2 C5 -27.2(5) . .
C5 C2 C3 C2 -0.7(7) . 16
C1 C2 C3 C2 177.8(3) . 16
C5 C4 C5 C2 1.4(7) 16 .
Br1 C4 C5 C2 -178.3(3) . .
C3 C2 C5 C4 -0.3(5) . .
C1 C2 C5 C4 -178.8(3) . .
