#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217088.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_7217088
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            'C24 H25 N4 O5 Zn'
_chemical_formula_weight         514.85
_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                 99.720(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1877(9)
_cell_length_b                   12.7877(11)
_cell_length_c                   17.6909(18)
_cell_measurement_temperature    298(2)
_cell_volume                     2271.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17541
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.7288
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                4679
_reflns_number_total             5166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04505j2.cif
_cod_data_source_block           Zn-bptc-bpmp
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7217088
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 0.00423(3) 0.46314(2) 0.616688(14) 0.02679(15) Uani 1 1 d .
O1 O 0.0600(2) 0.35213(13) 0.54408(10) 0.0359(4) Uani 1 1 d .
O2 O 0.10069(19) 0.40498(13) 0.42927(9) 0.0315(4) Uani 1 1 d .
O4 O -0.0101(2) -0.01312(16) 0.23677(10) 0.0348(4) Uani 1 1 d .
O3 O 0.0808(2) 0.13775(14) 0.21834(9) 0.0366(4) Uani 1 1 d .
N3 N 0.4887(2) 1.0924(2) 0.61998(14) 0.0409(6) Uani 1 1 d .
N1 N 0.1812(2) 0.55288(16) 0.62154(13) 0.0322(5) Uani 1 1 d .
N4 N 0.8178(2) 1.38574(16) 0.61466(12) 0.0333(5) Uani 1 1 d .
N2 N 0.4797(2) 0.87085(19) 0.64352(14) 0.0395(5) Uani 1 1 d .
C3 C 0.0692(2) 0.22304(16) 0.44946(12) 0.0238(5) Uani 1 1 d .
C7 C 0.0786(2) 0.33632(17) 0.47638(12) 0.0250(5) Uani 1 1 d .
C1 C 0.0156(3) 0.04131(15) 0.47310(13) 0.0226(5) Uani 1 1 d .
C21 C 0.6001(3) 1.3714(2) 0.6483(2) 0.0480(7) Uani 1 1 d .
H21 H 0.5304 1.4034 0.6673 0.058 Uiso 1 1 calc R
C17 C 0.5659(4) 1.0426(2) 0.6869(2) 0.0516(9) Uani 1 1 d .
H17A H 0.5148 1.0418 0.7284 0.062 Uiso 1 1 calc R
H17B H 0.6468 1.0821 0.7036 0.062 Uiso 1 1 calc R
C16 C 0.3656(3) 1.0333(2) 0.5974(2) 0.0477(8) Uani 1 1 d .
H16A H 0.3122 1.0660 0.5531 0.057 Uiso 1 1 calc R
H16B H 0.3146 1.0335 0.6389 0.057 Uiso 1 1 calc R
C15 C 0.3977(3) 0.9226(2) 0.57824(17) 0.0410(7) Uani 1 1 d .
H15A H 0.3156 0.8838 0.5636 0.049 Uiso 1 1 calc R
H15B H 0.4448 0.9228 0.5349 0.049 Uiso 1 1 calc R
C5 C 0.0439(2) 0.09899(18) 0.34524(12) 0.0251(5) Uani 1 1 d .
C4 C 0.0726(2) 0.20032(18) 0.37271(12) 0.0255(5) Uani 1 1 d .
H4A H 0.0938 0.2523 0.3400 0.031 Uiso 1 1 calc R
C18 C 0.6008(3) 0.9321(3) 0.6680(2) 0.0516(8) Uani 1 1 d .
H18A H 0.6539 0.9331 0.6273 0.062 Uiso 1 1 calc R
H18B H 0.6533 0.8999 0.7127 0.062 Uiso 1 1 calc R
C8 C 0.0390(3) 0.07340(19) 0.26205(13) 0.0282(5) Uani 1 1 d .
C6 C 0.0144(3) 0.02121(19) 0.39555(14) 0.0270(5) Uani 1 1 d .
H6 H -0.0066 -0.0457 0.3767 0.032 Uiso 1 1 calc R
C2 C 0.0449(2) 0.14433(17) 0.49946(12) 0.0242(5) Uani 1 1 d .
H2 H 0.0480 0.1597 0.5511 0.029 Uiso 1 1 calc R
C19 C 0.4687(4) 1.2034(3) 0.6323(2) 0.0533(8) Uani 1 1 d .
H19A H 0.4450 1.2134 0.6827 0.064 Uiso 1 1 calc R
H19B H 0.3951 1.2283 0.5945 0.064 Uiso 1 1 calc R
C12 C 0.2778(3) 0.5331(2) 0.58089(18) 0.0409(7) Uani 1 1 d .
H12 H 0.2735 0.4717 0.5524 0.049 Uiso 1 1 calc R
C11 C 0.1906(3) 0.6416(2) 0.66280(15) 0.0343(6) Uani 1 1 d .
H11 H 0.1252 0.6558 0.6922 0.041 Uiso 1 1 calc R
C10 C 0.2932(3) 0.7127(2) 0.66359(16) 0.0373(6) Uani 1 1 d .
H10 H 0.2948 0.7741 0.6919 0.045 Uiso 1 1 calc R
C23 C 0.8070(3) 1.2859(2) 0.5942(2) 0.0462(7) Uani 1 1 d .
H23 H 0.8778 1.2555 0.5753 0.055 Uiso 1 1 calc R
C9 C 0.3939(3) 0.6915(2) 0.62160(16) 0.0372(6) Uani 1 1 d .
C14 C 0.5108(3) 0.7649(3) 0.6241(2) 0.0477(8) Uani 1 1 d .
H14A H 0.5844 0.7394 0.6617 0.057 Uiso 1 1 calc R
H14B H 0.5392 0.7648 0.5745 0.057 Uiso 1 1 calc R
C20 C 0.5908(3) 1.2669(2) 0.62652(17) 0.0397(6) Uani 1 1 d .
C24 C 0.6972(3) 1.2239(2) 0.59915(19) 0.0452(7) Uani 1 1 d .
H24 H 0.6956 1.1541 0.5842 0.054 Uiso 1 1 calc R
C13 C 0.3839(3) 0.6002(2) 0.57945(17) 0.0421(7) Uani 1 1 d .
H13 H 0.4485 0.5837 0.5500 0.050 Uiso 1 1 calc R
C22 C 0.7135(3) 1.4274(2) 0.64156(19) 0.0419(7) Uani 1 1 d .
H22 H 0.7179 1.4973 0.6563 0.050 Uiso 1 1 calc R
O5 O 0.2034(3) 0.3388(2) 0.2262(2) 0.0755(9) Uani 1 1 d .
H5A H 0.136(5) 0.390(4) 0.244(3) 0.091 Uiso 1 1 d .
H5B H 0.170(4) 0.263(4) 0.228(2) 0.091 Uiso 1 1 d .
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
O1 Zn1 O2 119.45(7) . 3_566
O1 Zn1 N1 94.35(8) . .
O2 Zn1 N1 87.40(8) 3_566 .
O1 Zn1 N4 90.48(8) . 1_445
O2 Zn1 N4 88.42(8) 3_566 1_445
N1 Zn1 N4 174.75(8) . 1_445
O1 Zn1 O3 90.47(7) . 4_566
O2 Zn1 O3 149.66(6) 3_566 4_566
N1 Zn1 O3 95.75(8) . 4_566
N4 Zn1 O3 86.27(8) 1_445 4_566
O1 Zn1 O4 148.79(7) . 4_566
O2 Zn1 O4 91.59(7) 3_566 4_566
N1 Zn1 O4 89.89(8) . 4_566
N4 Zn1 O4 87.04(8) 1_445 4_566
O3 Zn1 O4 58.33(7) 4_566 4_566
O1 Zn1 C8 119.44(7) . 4_566
O2 Zn1 C8 120.68(7) 3_566 4_566
N1 Zn1 C8 94.85(8) . 4_566
N4 Zn1 C8 84.54(8) 1_445 4_566
O3 Zn1 C8 29.05(7) 4_566 4_566
O4 Zn1 C8 29.36(7) 4_566 4_566
C7 O1 Zn1 143.67(16) . .
C7 O2 Zn1 133.27(17) . 3_566
C8 O4 Zn1 90.04(14) . 4_565
C8 O3 Zn1 90.49(15) . 4_565
C17 N3 C19 112.1(3) . .
C17 N3 C16 108.5(3) . .
C19 N3 C16 114.2(3) . .
C12 N1 C11 117.4(2) . .
C12 N1 Zn1 124.88(18) . .
C11 N1 Zn1 117.40(19) . .
C23 N4 C22 116.3(2) . .
C23 N4 Zn1 118.9(2) . 1_665
C22 N4 Zn1 124.31(18) . 1_665
C14 N2 C18 111.4(3) . .
C14 N2 C15 110.8(2) . .
C18 N2 C15 109.3(2) . .
C2 C3 C4 120.4(2) . .
C2 C3 C7 119.90(19) . .
C4 C3 C7 119.48(19) . .
O2 C7 O1 126.2(2) . .
O2 C7 C3 117.77(19) . .
O1 C7 C3 116.00(19) . .
C6 C1 C2 117.6(2) . .
C6 C1 C1 122.0(2) . 3_556
C2 C1 C1 120.4(2) . 3_556
C22 C21 C20 119.6(3) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
N3 C17 C18 110.2(3) . .
N3 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
N3 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
N3 C16 C15 109.8(3) . .
N3 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
N3 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
N2 C15 C16 111.4(3) . .
N2 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
N2 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C4 C5 C6 119.5(2) . .
C4 C5 C8 120.9(2) . .
C6 C5 C8 119.6(2) . .
C3 C4 C5 119.6(2) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N2 C18 C17 110.4(3) . .
N2 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
N2 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
O3 C8 O4 120.8(2) . .
O3 C8 C5 120.3(2) . .
O4 C8 C5 118.9(2) . .
O3 C8 Zn1 60.47(12) . 4_565
O4 C8 Zn1 60.59(12) . 4_565
C5 C8 Zn1 173.73(18) . 4_565
C1 C6 C5 121.8(2) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C3 C2 C1 121.05(19) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
N3 C19 C20 112.2(3) . .
N3 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
N3 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
N1 C12 C13 122.7(3) . .
N1 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
N1 C11 C10 123.0(3) . .
N1 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C11 C10 C9 119.4(2) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
N4 C23 C24 124.4(3) . .
N4 C23 H23 117.8 . .
C24 C23 H23 117.8 . .
C13 C9 C10 117.3(3) . .
C13 C9 C14 121.9(3) . .
C10 C9 C14 120.8(3) . .
N2 C14 C9 112.7(2) . .
N2 C14 H14A 109.0 . .
C9 C14 H14A 109.0 . .
N2 C14 H14B 109.0 . .
C9 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C24 C20 C21 117.5(3) . .
C24 C20 C19 121.3(3) . .
C21 C20 C19 121.2(3) . .
C20 C24 C23 119.1(3) . .
C20 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C9 C13 C12 120.1(3) . .
C9 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
N4 C22 C21 123.2(3) . .
N4 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
H5A O5 H5B 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0578(16) .
Zn1 O2 2.0867(18) 3_566
Zn1 N1 2.126(2) .
Zn1 N4 2.136(2) 1_445
Zn1 O3 2.2437(17) 4_566
Zn1 O4 2.2464(18) 4_566
Zn1 C8 2.579(2) 4_566
O1 C7 1.260(3) .
O2 C7 1.257(3) .
O2 Zn1 2.0867(18) 3_566
O4 C8 1.264(3) .
O4 Zn1 2.2464(18) 4_565
O3 C8 1.252(3) .
O3 Zn1 2.2437(18) 4_565
N3 C17 1.452(4) .
N3 C19 1.456(4) .
N3 C16 1.461(4) .
N1 C12 1.338(4) .
N1 C11 1.343(3) .
N4 C23 1.327(3) .
N4 C22 1.346(4) .
N4 Zn1 2.136(2) 1_665
N2 C14 1.446(4) .
N2 C18 1.464(4) .
N2 C15 1.464(4) .
C3 C2 1.389(3) .
C3 C4 1.395(3) .
C3 C7 1.523(3) .
C1 C6 1.394(3) .
C1 C2 1.412(3) .
C1 C1 1.492(4) 3_556
C21 C22 1.381(4) .
C21 C20 1.389(4) .
C21 H21 0.9300 .
C17 C18 1.508(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C16 C15 1.504(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C5 C4 1.397(3) .
C5 C6 1.401(3) .
C5 C8 1.500(3) .
C4 H4A 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C8 Zn1 2.579(2) 4_565
C6 H6 0.9300 .
C2 H2 0.9300 .
C19 C20 1.504(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C12 C13 1.383(4) .
C12 H12 0.9300 .
C11 C10 1.383(4) .
C11 H11 0.9300 .
C10 C9 1.391(4) .
C10 H10 0.9300 .
C23 C24 1.386(4) .
C23 H23 0.9300 .
C9 C13 1.380(4) .
C9 C14 1.511(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C20 C24 1.374(4) .
C24 H24 0.9300 .
C13 H13 0.9300 .
C22 H22 0.9300 .
O5 H5A 1.03(5) .
O5 H5B 1.03(5) .
