#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210626.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_7210626
loop_
_publ_author_name
'Yuan, Fei'
'Xie, Juan'
'Hu, Huai-Ming'
'Yuan, Chun-Mei'
'Xu, Bing'
'Yang, Meng-Lin'
'Dong, Fa-Xin'
'Xue, Gang-Lin'
_publ_section_title
;
 Effect of pH/metal ion on the structure of metal--organic frameworks
 based on novel bifunctionalized ligand
 4′-carboxy-4,2′:6′,4′′-terpyridine
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1460
_journal_paper_doi               10.1039/c2ce26171e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C17 H10 Cu N3 O4'
_chemical_formula_weight         383.82
_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                 109.381(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8497(7)
_cell_length_b                   14.0717(13)
_cell_length_c                   13.8997(11)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     1448.3(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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7845
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0421
_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)+(0.0542P)²+1.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2502
_reflns_number_total             2931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26171e.txt
_cod_data_source_block           nw0820
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7210626
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
Cu1 Cu 0.68642(5) -0.06225(3) 0.88526(3) 0.02393(15) Uani 1 1 d .
O1 O 0.4784(3) 0.00762(18) 0.79938(18) 0.0327(6) Uani 1 1 d .
O2 O 0.2761(3) 0.01369(19) 0.88090(18) 0.0370(6) Uani 1 1 d .
O3 O 0.8268(3) 0.05919(15) 0.90864(17) 0.0269(5) Uani 1 1 d .
O4 O 0.9116(3) -0.11481(15) 0.98459(17) 0.0267(5) Uani 1 1 d .
N1 N 0.2425(4) 0.1078(2) 0.2563(2) 0.0287(6) Uani 1 1 d .
N2 N -0.0405(3) 0.15061(19) 0.5320(2) 0.0244(6) Uani 1 1 d .
N3 N -0.5329(3) 0.32600(19) 0.6054(2) 0.0270(6) Uani 1 1 d .
C1 C 0.3698(5) 0.0991(3) 0.3471(3) 0.0357(8) Uani 1 1 d .
H1 H 0.4888 0.0913 0.3494 0.034(10) Uiso 1 1 d R
C2 C 0.3351(4) 0.1007(3) 0.4378(3) 0.0338(8) Uani 1 1 d .
H2 H 0.4290 0.0929 0.4991 0.054(13) Uiso 1 1 d R
C3 C 0.1597(4) 0.1144(2) 0.4377(2) 0.0255(7) Uani 1 1 d .
C4 C 0.0292(4) 0.1296(2) 0.3439(3) 0.0316(8) Uani 1 1 d .
H4 H -0.0888 0.1435 0.3399 0.033(10) Uiso 1 1 d R
C5 C 0.0742(5) 0.1242(2) 0.2559(3) 0.0312(8) Uani 1 1 d .
H5 H -0.0168 0.1325 0.1934 0.021(8) Uiso 1 1 d R
C6 C 0.1175(4) 0.1129(2) 0.5346(2) 0.0241(7) Uani 1 1 d .
C7 C 0.2367(4) 0.0742(2) 0.6228(2) 0.0267(7) Uani 1 1 d .
H7 H 0.3454 0.0486 0.6219 0.049(12) Uiso 1 1 d R
C8 C 0.1960(4) 0.0732(2) 0.7112(2) 0.0249(7) Uani 1 1 d .
C9 C 0.0340(4) 0.1137(2) 0.7099(2) 0.0253(7) Uani 1 1 d .
H9 H 0.0015 0.1146 0.7684 0.029(9) Uiso 1 1 d R
C10 C -0.0787(4) 0.1530(2) 0.6195(2) 0.0242(7) Uani 1 1 d .
C11 C -0.4730(4) 0.2602(2) 0.6790(3) 0.0305(8) Uani 1 1 d .
H11 H -0.5308 0.2547 0.7273 0.039(10) Uiso 1 1 d R
C12 C -0.3297(4) 0.2005(2) 0.6865(3) 0.0293(7) Uani 1 1 d .
H12 H -0.2903 0.1570 0.7397 0.028(9) Uiso 1 1 d R
C13 C -0.2455(4) 0.2066(2) 0.6132(2) 0.0229(7) Uani 1 1 d .
C14 C -0.3151(4) 0.2709(2) 0.5338(3) 0.0278(7) Uani 1 1 d .
H14 H -0.2668 0.2745 0.4812 0.044(11) Uiso 1 1 d R
C15 C -0.4557(4) 0.3290(2) 0.5335(3) 0.0306(8) Uani 1 1 d .
H15 H -0.4990 0.3724 0.4806 0.036(10) Uiso 1 1 d R
C16 C 0.3245(4) 0.0277(2) 0.8073(2) 0.0251(7) Uani 1 1 d .
C17 C 0.9756(4) 0.0500(2) 0.9781(2) 0.0216(7) Uani 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 O4 171.09(10) . .
O1 Cu1 O3 88.45(9) . .
O4 Cu1 O3 83.70(9) . .
O1 Cu1 N3 92.05(10) . 2_546
O4 Cu1 N3 94.47(10) . 2_546
O3 Cu1 N3 165.23(10) . 2_546
O1 Cu1 N1 90.49(10) . 3_656
O4 Cu1 N1 94.46(9) . 3_656
O3 Cu1 N1 95.73(10) . 3_656
N3 Cu1 N1 99.03(11) 2_546 3_656
C16 O1 Cu1 133.2(2) . .
C17 O3 Cu1 111.09(19) . .
C17 O4 Cu1 111.0(2) 3_757 .
C1 N1 C5 116.7(3) . .
C1 N1 Cu1 117.7(2) . 3_656
C5 N1 Cu1 124.2(2) . 3_656
C6 N2 C10 117.9(3) . .
C15 N3 C11 117.5(3) . .
C15 N3 Cu1 117.1(2) . 2_556
C11 N3 Cu1 123.8(2) . 2_556
N1 C1 C2 123.6(3) . .
C1 C2 C3 119.9(3) . .
C4 C3 C2 116.5(3) . .
C4 C3 C6 122.5(3) . .
C2 C3 C6 121.0(3) . .
C3 C4 C5 119.9(3) . .
N1 C5 C4 123.2(3) . .
N2 C6 C7 121.9(3) . .
N2 C6 C3 116.9(3) . .
C7 C6 C3 121.2(3) . .
C8 C7 C6 120.6(3) . .
C7 C8 C9 118.0(3) . .
C7 C8 C16 120.5(3) . .
C9 C8 C16 121.4(3) . .
C8 C9 C10 118.7(3) . .
N2 C10 C9 122.8(3) . .
N2 C10 C13 114.5(3) . .
C9 C10 C13 122.6(3) . .
N3 C11 C12 123.2(3) . .
C11 C12 C13 118.8(3) . .
C12 C13 C14 117.7(3) . .
C12 C13 C10 123.3(3) . .
C14 C13 C10 118.9(3) . .
C15 C14 C13 119.6(3) . .
N3 C15 C14 123.0(3) . .
O2 C16 O1 127.0(3) . .
O2 C16 C8 120.3(3) . .
O1 C16 C8 112.7(3) . .
O3 C17 O4 126.3(3) . 3_757
O3 C17 C17 116.7(3) . 3_757
O4 C17 C17 117.0(3) 3_757 3_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.940(2) .
Cu1 O4 1.989(2) .
Cu1 O3 2.001(2) .
Cu1 N3 2.011(3) 2_546
Cu1 N1 2.307(3) 3_656
O1 C16 1.281(4) .
O2 C16 1.219(4) .
O3 C17 1.251(4) .
O4 C17 1.257(4) 3_757
N1 C1 1.330(4) .
N1 C5 1.340(4) .
N1 Cu1 2.307(3) 3_656
N2 C6 1.338(4) .
N2 C10 1.346(4) .
N3 C15 1.332(4) .
N3 C11 1.344(4) .
N3 Cu1 2.011(3) 2_556
C1 C2 1.375(5) .
C2 C3 1.390(4) .
C3 C4 1.382(5) .
C3 C6 1.490(4) .
C4 C5 1.383(5) .
C6 C7 1.383(4) .
C7 C8 1.369(4) .
C8 C9 1.388(4) .
C8 C16 1.523(4) .
C9 C10 1.389(4) .
C10 C13 1.488(4) .
C11 C12 1.380(4) .
C12 C13 1.389(4) .
C13 C14 1.392(4) .
C14 C15 1.372(4) .
C17 O4 1.257(4) 3_757
C17 C17 1.530(6) 3_757
