#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206025.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_7206025
loop_
_publ_author_name
'Yang, Ming'
'Jiang, Feilong'
'Chen, Qihui'
'Zhou, Youfu'
'Feng, Rui'
'Xiong, Kecai'
'Hong, Maochun'
_publ_section_title
;
 Solvent and temperature influence structural variation from nonporous
 2D → 3D parallel polycatenation to 3D microporous
 metal--organic framework
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              3971
_journal_paper_doi               10.1039/c1ce05263b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C9 H5.5 N1.5 O2 Zn0.5'
_chemical_formula_weight         199.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 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                 101.955(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.070(8)
_cell_length_b                   11.383(8)
_cell_length_c                   13.936(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1563(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.8561
_exptl_crystal_density_diffrn    0.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0735
_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)+(0.1826P)²+0.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                3114
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05263b.txt
_cod_data_source_block           3
_cod_original_formula_sum        'C9 H5.50 N1.50 O2 Zn0.50'
_cod_database_code               7206025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-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 0.62570(6) 0.0000 0.40046(4) 0.0319(3) Uani 1 2 d S . .
O1 O 0.4322(4) 0.0000 0.3199(3) 0.0417(10) Uani 1 2 d S . .
N1 N 0.0559(6) 0.0000 0.0276(4) 0.074(3) Uani 1 2 d S . .
C1 C 0.3316(5) 0.0000 0.3612(4) 0.0293(11) Uani 1 2 d S . .
O2 O 0.3374(5) 0.0000 0.4491(3) 0.0526(13) Uani 1 2 d S . .
N2 N 0.6231(4) 0.1897(4) 0.4035(3) 0.0488(10) Uani 1 1 d . . .
C2 C 0.1936(6) 0.0000 0.2943(4) 0.0363(13) Uani 1 2 d S . .
O3 O -0.1644(5) 0.0000 0.4018(3) 0.0479(12) Uani 1 2 d S . .
C3 C 0.0769(6) 0.0000 0.3317(4) 0.0359(13) Uani 1 2 d S . .
H3 H 0.0839 0.0000 0.3993 0.043 Uiso 1 2 calc SR . .
O4 O -0.2912(5) 0.0000 0.2543(4) 0.0627(16) Uani 1 2 d S . .
C4 C -0.0521(6) 0.0000 0.2694(4) 0.0414(14) Uani 1 2 d S . .
C5 C -0.1783(7) 0.0000 0.3110(5) 0.0490(17) Uani 1 2 d S . .
C6 C -0.0622(6) 0.0000 0.1692(5) 0.055(2) Uani 1 2 d S . .
H6 H -0.1471 0.0000 0.1274 0.066 Uiso 1 2 calc SR . .
C7 C 0.0553(7) 0.0000 0.1303(5) 0.056(2) Uani 1 2 d S . .
C8 C 0.1813(6) 0.0000 0.1915(5) 0.0501(18) Uani 1 2 d S . .
H8 H 0.2589 0.0000 0.1650 0.060 Uiso 1 2 calc SR . .
C9 C 0.5390(10) 0.2516(6) 0.3383(7) 0.106(3) Uani 1 1 d . . .
H9 H 0.4789 0.2111 0.2900 0.128 Uiso 1 1 calc R . .
C10 C 0.5336(11) 0.3712(6) 0.3364(8) 0.119(4) Uani 1 1 d . . .
H10 H 0.4689 0.4093 0.2894 0.142 Uiso 1 1 calc R . .
C11 C 0.6242(5) 0.4363(6) 0.4043(4) 0.0578(14) Uani 1 1 d . . .
C12 C 0.7148(12) 0.3698(7) 0.4684(8) 0.125(5) Uani 1 1 d . . .
H12 H 0.7815 0.4071 0.5144 0.150 Uiso 1 1 calc R . .
C13 C 0.7100(10) 0.2518(7) 0.4668(7) 0.115(4) Uani 1 1 d . . .
H13 H 0.7724 0.2114 0.5137 0.138 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'
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'
H H 0.0000 0.0000 '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
O1 Zn1 O2 120.90(19) . 3_656 ?
O1 Zn1 O3 147.85(19) . 1_655 ?
O2 Zn1 O3 91.3(2) 3_656 1_655 ?
O1 Zn1 N2 89.80(10) . . ?
O2 Zn1 N2 88.89(10) 3_656 . ?
O3 Zn1 N2 90.92(10) 1_655 . ?
O1 Zn1 N2 89.80(10) . 4 ?
O2 Zn1 N2 88.89(10) 3_656 4 ?
O3 Zn1 N2 90.92(10) 1_655 4 ?
N2 Zn1 N2 177.1(2) . 4 ?
O1 Zn1 O4 89.66(18) . 1_655 ?
O2 Zn1 O4 149.4(2) 3_656 1_655 ?
O3 Zn1 O4 58.20(18) 1_655 1_655 ?
N2 Zn1 O4 91.42(10) . 1_655 ?
N2 Zn1 O4 91.42(10) 4 1_655 ?
O1 Zn1 C5 118.7(2) . 1_655 ?
O2 Zn1 C5 120.4(2) 3_656 1_655 ?
O3 Zn1 C5 29.1(2) 1_655 1_655 ?
N2 Zn1 C5 91.34(10) . 1_655 ?
N2 Zn1 C5 91.34(10) 4 1_655 ?
O4 Zn1 C5 29.1(2) 1_655 1_655 ?
C1 O1 Zn1 120.9(4) . . ?
N1 N1 C7 115.7(8) 3 . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 118.1(5) . . ?
O1 C1 C2 116.2(5) . . ?
C1 O2 Zn1 172.5(5) . 3_656 ?
C9 N2 C13 114.9(6) . . ?
C9 N2 Zn1 122.2(4) . . ?
C13 N2 Zn1 122.8(4) . . ?
C3 C2 C8 118.7(5) . . ?
C3 C2 C1 121.0(5) . . ?
C8 C2 C1 120.3(5) . . ?
C5 O3 Zn1 95.1(4) . 1_455 ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 O4 Zn1 83.8(4) . 1_455 ?
C6 C4 C3 119.4(6) . . ?
C6 C4 C5 120.0(6) . . ?
C3 C4 C5 120.6(6) . . ?
O4 C5 O3 122.9(6) . . ?
O4 C5 C4 119.4(6) . . ?
O3 C5 C4 117.8(6) . . ?
O4 C5 Zn1 67.1(4) . 1_455 ?
O3 C5 Zn1 55.7(3) . 1_455 ?
C4 C5 Zn1 173.5(5) . 1_455 ?
C4 C6 C7 120.1(6) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 N1 115.2(6) . . ?
C6 C7 N1 124.4(6) . . ?
C7 C8 C2 120.3(6) . . ?
C7 C8 H8 119.8 . . ?
C2 C8 H8 119.8 . . ?
N2 C9 C10 124.6(7) . . ?
N2 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 114.0(6) . . ?
C12 C11 C11 123.7(4) . 4_565 ?
C10 C11 C11 122.3(4) . 4_565 ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N2 C13 C12 124.5(7) . . ?
N2 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
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 O1 2.038(4) . ?
Zn1 O2 2.052(4) 3_656 ?
Zn1 O3 2.110(5) 1_655 ?
Zn1 N2 2.160(5) . ?
Zn1 N2 2.160(5) 4 ?
Zn1 O4 2.357(5) 1_655 ?
Zn1 C5 2.543(7) 1_655 ?
O1 C1 1.265(7) . ?
N1 N1 1.226(11) 3 ?
N1 C7 1.432(9) . ?
C1 O2 1.213(7) . ?
C1 C2 1.504(7) . ?
O2 Zn1 2.052(4) 3_656 ?
N2 C9 1.311(8) . ?
N2 C13 1.313(8) . ?
C2 C3 1.380(8) . ?
C2 C8 1.413(9) . ?
O3 C5 1.244(9) . ?
O3 Zn1 2.110(5) 1_455 ?
C3 C4 1.405(8) . ?
C3 H3 0.9300 . ?
O4 C5 1.242(9) . ?
O4 Zn1 2.357(5) 1_455 ?
C4 C6 1.379(9) . ?
C4 C5 1.503(9) . ?
C5 Zn1 2.543(7) 1_455 ?
C6 C7 1.399(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(9) . ?
C11 C11 1.450(13) 4_565 ?
C12 C13 1.343(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
