#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217089.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_7217089
loop_
_publ_author_name
'Li, Qipeng'
'Qian, Jinjie'
_publ_section_title
;
 Multifarious zinc coordination polymers based on
 biphenyl-3,3',5,5'-tetracarboxylate and different flexibility of N-donor
 ligands
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA04505J
_journal_year                    2014
_chemical_formula_sum            'C13 H11 N O6 Zn'
_chemical_formula_weight         342.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.204(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.277(3)
_cell_length_b                   9.581(4)
_cell_length_c                   18.528(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1286.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.6979
_exptl_absorpt_correction_T_min  0.6430
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+2.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                2569
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04505j2.cif
_cod_data_source_block           Zn-bptc-bpy
_cod_original_cell_volume        1286.5(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7217089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.21426(7) 0.94078(4) 0.21993(2) 0.0225(2) Uani 1 1 d .
O5 O -0.0535(5) 0.9367(3) 0.17711(18) 0.0361(8) Uani 1 1 d .
O3 O 0.3358(5) 1.7861(3) 0.18017(16) 0.0306(7) Uani 1 1 d .
O1 O 0.2992(4) 1.1290(3) 0.20183(15) 0.0288(7) Uani 1 1 d .
O2 O 0.3687(8) 1.0635(3) 0.0932(2) 0.0568(13) Uani 1 1 d .
N1 N 0.1524(5) 0.9574(3) 0.32501(18) 0.0212(7) Uani 1 1 d .
C5 C 0.3727(5) 1.5479(4) 0.1535(2) 0.0176(7) Uani 1 1 d .
C7 C 0.3518(6) 1.1537(4) 0.1401(2) 0.0253(9) Uani 1 1 d .
O4 O 0.2428(5) 1.6317(3) 0.25850(17) 0.0329(7) Uani 1 1 d .
C9 C 0.0333(5) 0.9912(4) 0.46358(19) 0.0190(8) Uani 1 1 d .
C2 C 0.4470(6) 1.3408(4) 0.0558(2) 0.0208(8) Uani 1 1 d .
H2 H 0.4704 1.2705 0.0232 0.025 Uiso 1 1 calc R
C6 C 0.4304(5) 1.5833(4) 0.0863(2) 0.0190(7) Uani 1 1 d .
H6 H 0.4433 1.6769 0.0745 0.023 Uiso 1 1 calc R
C8 C 0.3135(5) 1.6613(4) 0.2025(2) 0.0194(7) Uani 1 1 d .
C4 C 0.3554(5) 1.4083(4) 0.1728(2) 0.0184(7) Uani 1 1 d .
H4 H 0.3210 1.3846 0.2183 0.022 Uiso 1 1 calc R
C3 C 0.3902(5) 1.3045(4) 0.1233(2) 0.0193(8) Uani 1 1 d .
C13 C 0.0715(6) 1.1059(4) 0.4204(2) 0.0262(9) Uani 1 1 d .
H13 H 0.0577 1.1962 0.4376 0.031 Uiso 1 1 calc R
C12 C 0.1294(6) 1.0847(4) 0.3528(2) 0.0249(8) Uani 1 1 d .
H12 H 0.1537 1.1622 0.3250 0.030 Uiso 1 1 calc R
C10 C 0.0596(6) 0.8595(4) 0.4346(2) 0.0263(9) Uani 1 1 d .
H10 H 0.0378 0.7802 0.4615 0.032 Uiso 1 1 calc R
C11 C 0.1179(6) 0.8465(4) 0.3660(2) 0.0267(9) Uani 1 1 d .
H11 H 0.1338 0.7576 0.3475 0.032 Uiso 1 1 calc R
O6 O -0.2599(11) 0.9815(9) 0.0520(4) 0.118(2) Uiso 1 1 d .
C1 C 0.4696(5) 1.4806(4) 0.03587(18) 0.0171(7) Uani 1 1 d .
H6A H -0.2915 0.9594 0.0058 0.020 Uiso 1 1 d R
H5B H -0.0874 0.9362 0.1301 0.020 Uiso 1 1 d R
H6B H -0.3655 1.0150 0.0696 0.020 Uiso 1 1 d R
H5A H -0.1233 0.9955 0.2019 0.020 Uiso 1 1 d 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'
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
O3 Zn1 O1 119.21(13) 1_545 .
O3 Zn1 O5 107.18(14) 1_545 .
O1 Zn1 O5 104.98(14) . .
O3 Zn1 N1 125.30(13) 1_545 .
O1 Zn1 N1 101.13(12) . .
O5 Zn1 N1 95.00(14) . .
C8 O3 Zn1 121.6(2) . 1_565
C7 O1 Zn1 117.2(3) . .
C12 N1 C11 117.8(3) . .
C12 N1 Zn1 118.9(3) . .
C11 N1 Zn1 123.1(3) . .
C6 C5 C4 120.3(3) . .
C6 C5 C8 119.4(3) . .
C4 C5 C8 120.2(3) . .
O2 C7 O1 124.2(4) . .
O2 C7 C3 119.4(4) . .
O1 C7 C3 116.3(3) . .
C10 C9 C13 116.7(3) . .
C10 C9 C9 121.4(4) . 3_576
C13 C9 C9 121.8(4) . 3_576
C3 C2 C1 121.6(3) . .
C5 C6 C1 121.4(3) . .
O4 C8 O3 124.2(3) . .
O4 C8 C5 120.4(3) . .
O3 C8 C5 115.4(3) . .
C3 C4 C5 119.5(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 C7 120.1(3) . .
C2 C3 C7 119.8(3) . .
C12 C13 C9 119.8(4) . .
N1 C12 C13 123.0(4) . .
C11 C10 C9 120.1(4) . .
N1 C11 C10 122.5(4) . .
C6 C1 C2 117.3(3) . .
C6 C1 C1 121.0(4) . 3_685
C2 C1 C1 121.7(4) . 3_685
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.908(3) 1_545
Zn1 O1 1.945(3) .
Zn1 O5 2.036(4) .
Zn1 N1 2.044(3) .
O3 C8 1.280(5) .
O3 Zn1 1.908(3) 1_565
O1 C7 1.261(5) .
O2 C7 1.240(5) .
N1 C12 1.340(5) .
N1 C11 1.342(5) .
C5 C6 1.393(5) .
C5 C4 1.393(5) .
C5 C8 1.503(5) .
C7 C3 1.509(5) .
O4 C8 1.232(5) .
C9 C10 1.391(5) .
C9 C13 1.402(5) .
C9 C9 1.484(7) 3_576
C2 C3 1.398(5) .
C2 C1 1.403(5) .
C6 C1 1.403(5) .
C4 C3 1.391(5) .
C13 C12 1.373(5) .
C10 C11 1.382(5) .
C1 C1 1.486(6) 3_685
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
O6 H6A O2 0.89 1.88 2.767(9) 172.7 3_575
O5 H5B O6 0.88 1.88 2.681(9) 149.9 .
O6 H6B O2 0.92 2.07 2.980(9) 168.1 1_455
O5 H5A O4 0.91 1.76 2.667(4) 170.4 2_545
