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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/30/1513021.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_1513021
loop_
_publ_author_name
'Bing-Jun Zhang'
'Cui-Juan Wang'
'Guang-Mei Qiu'
'Shuai Huang'
'Xian-Li Zhou'
'Jie Weng'
'Yao-Yu Wang'
_publ_section_title
;
 Polycarboxylate anions effect on the structures of a series of transition
 metal-based coordination polymers: Syntheses, crystal structures and
 bioactivities
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              48
_journal_page_last               59
_journal_paper_doi               10.1016/j.ica.2012.11.018
_journal_volume                  397
_journal_year                    2013
_chemical_formula_sum            'C7.25 H10.25 Br0.25 N3.5 O1.75 Zn0.5'
_chemical_formula_weight         227.10
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.010(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2256(9)
_cell_length_b                   16.2344(8)
_cell_length_c                   8.5208(3)
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.82
_cell_volume                     2353.42(19)
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4476
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1938P)²+11.7709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2876
_reflns_number_gt                1735
_reflns_number_total             2150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-48-59-1.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C7.25 H10.25 Br0.25 N3.50 O1.75 Zn0.50'
_cod_database_code               1513021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Zn1 Zn 0.29793(7) 0.0000 0.08621(12) 0.0410(5) Uani 1 2 d SU
N1 N 0.2575(4) 0.0983(4) -0.0479(6) 0.0442(13) Uani 1 1 d U
N2 N 0.2538(4) 0.2094(4) -0.1934(7) 0.0545(16) Uani 1 1 d U
N3 N 0.2494(5) 0.0000 0.2842(9) 0.0418(17) Uani 1 2 d SU
N4 N 0.1657(5) 0.0000 0.4553(10) 0.052(2) Uani 1 2 d SU
C1 C 0.1819(5) 0.1192(5) -0.0967(8) 0.0509(17) Uani 1 1 d U
H1 H 0.1392 0.0900 -0.0712 0.061 Uiso 1 1 calc R
C2 C 0.1760(6) 0.1872(5) -0.1865(10) 0.061(2) Uani 1 1 d U
H2 H 0.1304 0.2137 -0.2336 0.073 Uiso 1 1 calc R
C3 C 0.3007(5) 0.1532(5) -0.1088(8) 0.0518(17) Uani 1 1 d U
H3 H 0.3553 0.1532 -0.0955 0.062 Uiso 1 1 calc R
C4 C 0.2806(7) 0.2803(6) -0.2801(10) 0.070(2) Uani 1 1 d U
H4A H 0.3322 0.2973 -0.2276 0.084 Uiso 1 1 calc R
H4B H 0.2448 0.3260 -0.2758 0.084 Uiso 1 1 calc R
C5 C 0.2849(7) 0.2612(7) -0.4478(11) 0.078(3) Uani 1 1 d U
H5A H 0.3070 0.3089 -0.4931 0.094 Uiso 1 1 calc R
H5B H 0.3222 0.2165 -0.4489 0.094 Uiso 1 1 calc R
C11 C 0.1745(6) 0.0000 0.3001(12) 0.051(2) Uani 1 2 d SU
H11 H 0.1331 0.0000 0.2157 0.062 Uiso 1 2 calc SR
C12 C 0.2368(7) 0.0000 0.5407(13) 0.060(3) Uani 1 2 d SU
H12 H 0.2484 0.0000 0.6511 0.072 Uiso 1 2 calc SR
C13 C 0.2899(7) 0.0000 0.4381(13) 0.062(2) Uani 1 2 d SU
H13 H 0.3443 0.0000 0.4665 0.074 Uiso 1 2 calc SR
C14 C 0.0900(7) 0.0000 0.5171(15) 0.063(3) Uani 1 2 d SU
H14A H 0.0651 -0.0531 0.4927 0.076 Uiso 0.50 1 d PR
H14B H 0.1010 0.0000 0.6319 0.076 Uiso 1 2 d SR
C15 C 0.0381(12) 0.0598(18) 0.462(3) 0.033(4) Uani 0.25 1 d PU
H15A H 0.0237 0.0529 0.3480 0.040 Uiso 0.25 1 d PR
H15B H 0.0634 0.1131 0.4804 0.040 Uiso 0.25 1 d PR
Br1 Br 0.0000 0.0000 0.0000 0.0748(7) Uani 1 4 d SU
O1 O 0.4086(7) 0.0000 0.1254(15) 0.104(3) Uani 1 2 d SDU
O2 O 0.5314(9) 0.0000 0.271(2) 0.162(5) Uani 1 2 d SDU
O3 O 0.4070(9) 0.0962(12) 0.242(2) 0.108(5) Uani 0.50 1 d PDU
N5 N 0.4563(9) 0.0365(11) 0.216(2) 0.096(4) Uani 0.50 1 d PDU
O5 O 0.5000 0.237(3) 0.5000 0.144(11) Uani 0.50 2 d SPU
H5E H 0.4742 0.2065 0.4296 0.172 Uiso 0.25 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'
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'
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'
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 N3 113.3(5) . .
O1 Zn1 N1 110.4(3) . 6
N3 Zn1 N1 109.0(2) . 6
O1 Zn1 N1 110.4(3) . .
N3 Zn1 N1 109.0(2) . .
N1 Zn1 N1 104.2(3) 6 .
C3 N1 C1 106.6(6) . .
C3 N1 Zn1 126.2(6) . .
C1 N1 Zn1 127.1(5) . .
C3 N2 C2 107.5(7) . .
C3 N2 C4 125.8(8) . .
C2 N2 C4 126.7(8) . .
C11 N3 C13 105.0(9) . .
C11 N3 Zn1 129.2(7) . .
C13 N3 Zn1 125.7(7) . .
C12 N4 C11 107.6(9) . .
C12 N4 C14 126.5(9) . .
C11 N4 C14 125.9(9) . .
C2 C1 N1 111.6(8) . .
C2 C1 H1 124.2 . .
N1 C1 H1 124.2 . .
C1 C2 N2 104.4(8) . .
C1 C2 H2 127.8 . .
N2 C2 H2 127.8 . .
N1 C3 N2 109.9(7) . .
N1 C3 H3 125.0 . .
N2 C3 H3 125.0 . .
N2 C4 C5 112.8(7) . .
N2 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
N2 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C5 C5 C4 119.5(13) 7_554 .
C5 C5 H5A 107.4 7_554 .
C4 C5 H5A 107.4 . .
C5 C5 H5B 107.4 7_554 .
C4 C5 H5B 107.4 . .
H5A C5 H5B 107.0 . .
N3 C11 N4 111.1(9) . .
N3 C11 H11 124.4 . .
N4 C11 H11 124.4 . .
N4 C12 C13 107.7(10) . .
N4 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
C12 C13 N3 108.5(10) . .
C12 C13 H13 125.7 . .
N3 C13 H13 125.7 . .
C15 C14 C15 92(2) 6 .
C15 C14 N4 116.6(11) 6 .
C15 C14 N4 116.6(11) . .
C15 C14 H14A 16.8 6 .
C15 C14 H14A 108.5 . .
N4 C14 H14A 108.0 . .
C15 C14 H14B 111.4 6 .
C15 C14 H14B 111.4 . .
N4 C14 H14B 108.4 . .
H14A C14 H14B 103.1 . .
C14 C15 C15 114.3(16) . 2_556
C14 C15 C15 44.1(12) . 6
C15 C15 C15 90.000(4) 2_556 6
C14 C15 H15A 108.4 . .
C15 C15 H15A 108.5 2_556 .
C15 C15 H15A 83.4 6 .
C14 C15 H15B 109.1 . .
C15 C15 H15B 108.7 2_556 .
C15 C15 H15B 153.0 6 .
H15A C15 H15B 107.6 . .
N5 O1 N5 59.4(18) . 6
N5 O1 Zn1 133.6(11) . .
N5 O1 Zn1 133.6(11) 6 .
N5 O2 N5 48.8(16) 6 .
O1 N5 N5 60.3(9) . 6
O1 N5 O3 94.5(13) . .
N5 N5 O3 136.8(11) 6 .
O1 N5 O2 120.0(16) . .
N5 N5 O2 65.6(8) 6 .
O3 N5 O2 144.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.883(12) .
Zn1 N3 1.997(8) .
Zn1 N1 2.022(6) 6
Zn1 N1 2.022(6) .
N1 C3 1.318(10) .
N1 C1 1.347(10) .
N2 C3 1.349(11) .
N2 C2 1.398(12) .
N2 C4 1.480(10) .
N3 C11 1.318(14) .
N3 C13 1.385(14) .
N4 C12 1.324(15) .
N4 C11 1.354(14) .
N4 C14 1.481(14) .
C1 C2 1.338(12) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.476(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C5 1.43(2) 7_554
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C11 H11 0.9300 .
C12 C13 1.361(16) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.35(3) 6
C14 C15 1.35(3) .
C14 H14A 0.9701 .
C14 H14B 0.9669 .
C15 C15 1.55(4) 2_556
C15 C15 1.94(6) 6
C15 H15A 0.9700 .
C15 H15B 0.9701 .
O1 N5 1.194(14) .
O1 N5 1.194(14) 6
O2 N5 1.432(15) 6
O2 N5 1.432(15) .
O3 N5 1.331(16) .
N5 N5 1.18(4) 6
O5 H5E 0.8500 .
