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#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507351.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_4507351
loop_
_publ_author_name
'Zhang, Yu'
'Guo, Beibei'
'Li, Li'
'Liu, Shaofeng'
'Li, Gang'
_publ_section_title
;
 Construction and Properties of Six Metal--Organic Frameworks Based on the
 Newly Designed 2-(p-Bromophenyl)-Imidazole Dicarboxylate Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              367
_journal_paper_doi               10.1021/cg301570p
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C11 H6 Br N2 O5 Zn'
_chemical_formula_weight         391.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 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            4
_cell_length_a                   12.8977(7)
_cell_length_b                   8.1974(3)
_cell_length_c                   11.2059(4)
_cell_measurement_temperature    291(2)
_cell_volume                     1184.77(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1587
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    5.467
_exptl_absorpt_correction_T_max  0.6689
_exptl_absorpt_correction_T_min  0.4077
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.625
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          1.073
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0887P)²+13.8066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                841
_reflns_number_total             893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301570p_si_004.cif
_cod_data_source_block           20120558
_cod_database_code               4507351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z'
'x+1/2, -y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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
Br1 Br 0.2500 0.78358(8) 0.58636(8) 0.0348(3) Uani 1 2 d S
Zn1 Zn 0.5000 0.0000 0.34300(8) 0.0228(2) Uani 1 2 d S
O1 O 0.4737(3) -0.2144(5) 0.2509(4) 0.0312(10) Uani 1 1 d .
O2 O 0.3465(3) -0.3727(5) 0.1827(4) 0.0251(10) Uani 1 1 d .
O3 O 0.5000 0.0000 0.5243(6) 0.0406(19) Uani 1 2 d SD
H3 H 0.4335(19) 0.01(3) 0.53(3) 0.15(19) Uiso 1 1 d D
N1 N 0.3376(3) 0.0168(5) 0.3308(5) 0.0171(9) Uani 1 1 d .
C1 C 0.3790(5) -0.2444(7) 0.2366(5) 0.0211(11) Uani 1 1 d .
C2 C 0.3035(4) -0.1248(6) 0.2806(5) 0.0158(10) Uani 1 1 d .
C3 C 0.2500 0.1024(9) 0.3608(6) 0.0158(15) Uani 1 2 d S
C4 C 0.2500 0.2651(9) 0.4114(7) 0.0179(16) Uani 1 2 d S
C5 C 0.3424(5) 0.3472(8) 0.4365(7) 0.0320(15) Uani 1 1 d .
H5 H 0.4052 0.2964 0.4193 0.038 Uiso 1 1 calc R
C6 C 0.3434(6) 0.5013(8) 0.4860(7) 0.0335(16) Uani 1 1 d .
H6 H 0.4059 0.5535 0.5017 0.040 Uiso 1 1 calc R
C7 C 0.2500 0.5776(9) 0.5122(7) 0.0218(17) Uani 1 2 d S
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
O1 Zn1 O1 120.1(3) . 2_655
O1 Zn1 O3 119.96(14) . .
O1 Zn1 O3 119.96(14) 2_655 .
O1 Zn1 N1 94.32(17) . 2_655
O1 Zn1 N1 81.94(17) 2_655 2_655
O3 Zn1 N1 93.73(15) . 2_655
O1 Zn1 N1 81.94(17) . .
O1 Zn1 N1 94.32(17) 2_655 .
O3 Zn1 N1 93.73(15) . .
N1 Zn1 N1 172.5(3) 2_655 .
C1 O1 Zn1 113.0(4) . .
Zn1 O3 H3 92(10) . .
C3 N1 C2 105.8(5) . .
C3 N1 Zn1 146.9(4) . .
C2 N1 Zn1 107.0(3) . .
O1 C1 O2 122.5(5) . .
O1 C1 C2 118.1(5) . .
O2 C1 C2 119.3(5) . .
N1 C2 C2 108.8(3) . 3
N1 C2 C1 119.6(5) . .
C2 C2 C1 131.6(3) 3 .
N1 C3 N1 110.9(6) 3 .
N1 C3 C4 124.5(3) 3 .
N1 C3 C4 124.5(3) . .
C5 C4 C5 117.1(8) . 3
C5 C4 C3 121.4(4) . .
C5 C4 C3 121.4(4) 3 .
C6 C5 C4 122.0(7) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 119.3(7) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.4 . .
C6 C7 C6 120.3(8) 3 .
C6 C7 Br1 119.8(4) 3 .
C6 C7 Br1 119.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C7 1.882(8) .
Zn1 O1 2.066(4) .
Zn1 O1 2.066(4) 2_655
Zn1 O3 2.032(7) .
Zn1 N1 2.104(4) 2_655
Zn1 N1 2.104(4) .
O1 C1 1.257(8) .
O2 C1 1.283(7) .
O3 H3 0.87(5) .
N1 C3 1.372(6) .
N1 C2 1.363(7) .
C1 C2 1.466(8) .
C2 C2 1.381(12) 3
C3 N1 1.372(6) 3
C3 C4 1.449(10) .
C4 C5 1.397(7) .
C4 C5 1.397(7) 3
C5 C6 1.380(9) .
C5 H5 0.9300 .
C6 C7 1.389(8) .
C6 H6 0.9300 .
C7 C6 1.389(8) 3
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.87(5) 2.3(3) 2.856(6) 124(22) 5
O3 H3 Br1 0.87(5) 3.10(17) 3.7454(14) 133(22) 1_545
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
O1 Zn1 O1 C1 -94.8(5) 2_655 .
O3 Zn1 O1 C1 85.2(5) . .
N1 Zn1 O1 C1 -178.0(5) 2_655 .
N1 Zn1 O1 C1 -4.5(5) . .
O1 Zn1 N1 C3 176.4(8) . .
O1 Zn1 N1 C3 -63.8(8) 2_655 .
O3 Zn1 N1 C3 56.6(8) . .
N1 Zn1 N1 C3 -123.4(8) 2_655 .
O1 Zn1 N1 C2 5.4(4) . .
O1 Zn1 N1 C2 125.2(4) 2_655 .
O3 Zn1 N1 C2 -114.4(4) . .
N1 Zn1 N1 C2 65.6(4) 2_655 .
Zn1 O1 C1 O2 -179.3(4) . .
Zn1 O1 C1 C2 2.5(7) . .
C3 N1 C2 C2 -0.1(5) . 3
Zn1 N1 C2 C2 174.77(14) . 3
C3 N1 C2 C1 179.1(5) . .
Zn1 N1 C2 C1 -6.0(6) . .
O1 C1 C2 N1 2.7(8) . .
O2 C1 C2 N1 -175.6(5) . .
O1 C1 C2 C2 -178.3(4) . 3
O2 C1 C2 C2 3.4(7) . 3
C2 N1 C3 N1 0.2(8) . 3
Zn1 N1 C3 N1 -170.8(3) . 3
C2 N1 C3 C4 -176.6(6) . .
Zn1 N1 C3 C4 12.3(13) . .
N1 C3 C4 C5 -178.0(7) 3 .
N1 C3 C4 C5 -1.6(11) . .
N1 C3 C4 C5 1.6(11) 3 3
N1 C3 C4 C5 178.0(7) . 3
C5 C4 C5 C6 1.2(14) 3 .
C3 C4 C5 C6 -179.2(7) . .
C4 C5 C6 C7 0.2(12) . .
C5 C6 C7 C6 -1.7(14) . 3
C5 C6 C7 Br1 177.2(6) . .
