#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211396.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_7211396
loop_
_publ_author_name
'Wang, Xiuli'
'Luan, Jian'
'Lin, Hongyan'
'Xu, Chuang'
'Liu, Guocheng'
'Zhang, Juwen'
'Tian, Aixiang'
_publ_section_title
;
 The design and construction of a series of metal--organic coordination
 polymers based on two isomeric semi-rigid bis-pyridyl-bis-amide ligands
 and three aromatic polycarboxylates
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9995
_journal_paper_doi               10.1039/c3ce41498a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C34 H30 Cu2 N4 O11'
_chemical_formula_weight         797.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.065(2)
_cell_angle_beta                 91.359(2)
_cell_angle_gamma                106.942(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8769(11)
_cell_length_b                   12.6544(14)
_cell_length_c                   16.4665(18)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.13
_cell_volume                     1844.6(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                5370
_reflns_number_total             6451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41498a.txt
_cod_data_source_block           lj-9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7211396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu 0.49351(3) 0.10972(3) 0.021312(19) 0.02388(11) Uani 1 1 d .
O1 O 0.2953(2) 0.01623(18) -0.03334(14) 0.0398(5) Uani 1 1 d .
N1 N -0.2852(3) -0.5795(2) -0.49509(16) 0.0368(6) Uani 1 1 d .
O1W O 0.0193(3) -0.3226(3) -0.7100(3) 0.1000(12) Uani 1 1 d .
H1WA H 0.0633 -0.3698 -0.7064 0.120 Uiso 1 1 d R
H1WB H 0.0554 -0.2919 -0.7466 0.120 Uiso 1 1 d R
Cu2 Cu -0.33315(4) -0.61292(3) -0.38764(2) 0.03262(12) Uani 1 1 d .
O2 O 0.3029(2) -0.16848(17) -0.06994(14) 0.0375(5) Uani 1 1 d .
N2 N -0.2251(3) -0.2920(2) -0.62838(17) 0.0410(6) Uani 1 1 d .
H2A H -0.1503 -0.3109 -0.6440 0.049 Uiso 1 1 calc R
O3 O -0.2943(2) -0.45040(17) -0.31324(13) 0.0385(5) Uani 1 1 d .
N3 N -0.3568(3) -0.3082(2) -0.79056(16) 0.0379(6) Uani 1 1 d .
H3A H -0.4434 -0.3070 -0.7899 0.045 Uiso 1 1 calc R
N4 N -0.5468(3) -0.7222(2) -0.95037(15) 0.0324(5) Uani 1 1 d .
O4 O -0.0917(2) -0.4841(2) -0.29030(17) 0.0535(6) Uani 1 1 d .
O5 O -0.3719(2) -0.69587(17) -0.29931(12) 0.0356(5) Uani 1 1 d .
C5 C -0.4138(3) -0.9990(2) -0.23741(17) 0.0301(6) Uani 1 1 d .
O6 O -0.3315(3) -0.78017(19) -0.43019(13) 0.0449(6) Uani 1 1 d .
O7 O -0.4495(2) -1.09176(17) -0.13312(12) 0.0334(4) Uani 1 1 d .
O8 O -0.4501(2) -0.90455(17) -0.09438(12) 0.0384(5) Uani 1 1 d .
O9 O -0.4262(2) -0.33865(19) -0.56682(14) 0.0427(5) Uani 1 1 d .
C9 C -0.3856(3) -0.8949(2) -0.25412(17) 0.0313(6) Uani 1 1 d .
H9A H -0.3754 -0.8245 -0.2092 0.038 Uiso 1 1 calc R
O10 O -0.2124(3) -0.4136(2) -0.8497(2) 0.0716(8) Uani 1 1 d .
C13 C -0.3559(3) -0.7854(3) -0.35660(18) 0.0327(6) Uani 1 1 d .
C14 C -0.2794(3) -0.4614(3) -0.58354(19) 0.0366(7) Uani 1 1 d .
C15 C -0.2518(4) -0.0933(3) -0.7538(2) 0.0462(8) Uani 1 1 d .
H15A H -0.3454 -0.0854 -0.7440 0.055 Uiso 1 1 calc R
H15B H -0.2410 -0.1024 -0.8139 0.055 Uiso 1 1 calc R
C16 C -0.3724(3) -0.8955(3) -0.33824(18) 0.0349(7) Uani 1 1 d .
C17 C 0.0924(3) -0.1381(2) -0.11577(17) 0.0286(6) Uani 1 1 d .
C20 C -0.2453(4) -0.1885(3) -0.6421(2) 0.0393(7) Uani 1 1 d .
H20A H -0.3390 -0.1836 -0.6265 0.047 Uiso 1 1 calc R
C21 C 0.0311(3) -0.2551(2) -0.16893(17) 0.0304(6) Uani 1 1 d .
H21A H 0.0808 -0.3085 -0.1735 0.037 Uiso 1 1 calc R
C22 C -0.4616(3) -0.5112(2) -0.88384(19) 0.0347(7) Uani 1 1 d .
C25 C 0.2410(3) -0.0943(2) -0.06922(16) 0.0290(6) Uani 1 1 d .
C26 C -0.1659(3) -0.4186(3) -0.27617(19) 0.0350(7) Uani 1 1 d .
C28 C -0.1041(3) -0.2930(2) -0.21533(18) 0.0314(6) Uani 1 1 d .
C29 C -0.4427(3) -0.6218(2) -0.90947(19) 0.0362(7) Uani 1 1 d .
H29A H -0.3523 -0.6258 -0.8973 0.043 Uiso 1 1 calc R
C30 C -0.4396(3) -0.9983(2) -0.14761(17) 0.0288(6) Uani 1 1 d .
C31 C -0.5977(3) -0.5069(3) -0.9023(2) 0.0421(7) Uani 1 1 d .
H31A H -0.6157 -0.4351 -0.8855 0.051 Uiso 1 1 calc R
C32 C -0.4266(4) -1.1035(3) -0.30442(19) 0.0414(7) Uani 1 1 d .
H32A H -0.4459 -1.1735 -0.2931 0.050 Uiso 1 1 calc R
C34 C 0.0153(3) -0.0598(3) -0.10828(19) 0.0373(7) Uani 1 1 d .
H34A H 0.0556 0.0189 -0.0732 0.045 Uiso 1 1 calc R
C35 C -0.2422(3) -0.2021(2) -0.73746(19) 0.0349(7) Uani 1 1 d .
H35A H -0.1510 -0.2129 -0.7535 0.042 Uiso 1 1 calc R
C36 C -0.3333(4) -0.4065(3) -0.8398(2) 0.0407(7) Uani 1 1 d .
C37 C -0.1800(3) -0.2142(3) -0.2054(2) 0.0409(7) Uani 1 1 d .
H37A H -0.2718 -0.2398 -0.2347 0.049 Uiso 1 1 calc R
C38 C -0.3167(3) -0.3577(2) -0.59313(18) 0.0339(7) Uani 1 1 d .
C39 C -0.3100(3) -0.4881(2) -0.50978(19) 0.0343(6) Uani 1 1 d .
H39A H -0.3497 -0.4405 -0.4683 0.041 Uiso 1 1 calc R
C41 C -0.1205(3) -0.0979(3) -0.1525(2) 0.0452(8) Uani 1 1 d .
H41A H -0.1717 -0.0453 -0.1465 0.054 Uiso 1 1 calc R
C42 C -0.4110(4) -1.1045(3) -0.3877(2) 0.0531(9) Uani 1 1 d .
H42A H -0.4186 -1.1747 -0.4322 0.064 Uiso 1 1 calc R
C43 C -0.1315(4) -0.0769(3) -0.5847(2) 0.0544(9) Uani 1 1 d .
H43A H -0.0379 -0.0834 -0.5965 0.065 Uiso 1 1 calc R
H43B H -0.1390 -0.0684 -0.5244 0.065 Uiso 1 1 calc R
C44 C -0.7044(4) -0.6093(3) -0.9454(2) 0.0466(8) Uani 1 1 d .
H44A H -0.7956 -0.6080 -0.9592 0.056 Uiso 1 1 calc R
C45 C -0.6759(3) -0.7139(3) -0.9680(2) 0.0409(7) Uani 1 1 d .
H45A H -0.7499 -0.7829 -0.9971 0.049 Uiso 1 1 calc R
C46 C -0.3839(4) -1.0005(3) -0.40474(19) 0.0463(8) Uani 1 1 d .
H46A H -0.3733 -1.0010 -0.4608 0.056 Uiso 1 1 calc R
C47 C -0.1378(4) 0.0179(3) -0.6953(2) 0.0562(9) Uani 1 1 d .
H47A H -0.1501 0.0859 -0.7058 0.067 Uiso 1 1 calc R
H47B H -0.0442 0.0135 -0.7090 0.067 Uiso 1 1 calc R
C48 C -0.2299(5) -0.6484(3) -0.5554(3) 0.0635(12) Uani 1 1 d .
H48A H -0.2140 -0.7130 -0.5466 0.076 Uiso 1 1 calc R
C49 C -0.2205(5) -0.5327(3) -0.6450(3) 0.0667(12) Uani 1 1 d .
H49A H -0.1981 -0.5176 -0.6955 0.080 Uiso 1 1 calc R
C51 C -0.1960(6) -0.6269(4) -0.6296(3) 0.0887(18) Uani 1 1 d .
H51A H -0.1562 -0.6759 -0.6699 0.106 Uiso 1 1 calc R
C52 C -0.1464(5) 0.0335(3) -0.6001(2) 0.0645(11) Uani 1 1 d .
H52A H -0.2371 0.0437 -0.5847 0.077 Uiso 1 1 calc R
H52B H -0.0705 0.1030 -0.5640 0.077 Uiso 1 1 calc 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'
Cu Cu 0.3201 1.2651 '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
O8 Cu1 O7 167.02(8) 1_665 2_545
O8 Cu1 O2 89.47(9) 1_665 2_655
O7 Cu1 O2 87.18(9) 2_545 2_655
O8 Cu1 O1 89.10(9) 1_665 .
O7 Cu1 O1 91.40(9) 2_545 .
O2 Cu1 O1 167.30(8) 2_655 .
O8 Cu1 N4 97.15(8) 1_665 1_666
O7 Cu1 N4 95.76(8) 2_545 1_666
O2 Cu1 N4 99.23(9) 2_655 1_666
O1 Cu1 N4 93.47(9) . 1_666
O8 Cu1 Cu1 83.30(6) 1_665 2_655
O7 Cu1 Cu1 84.06(6) 2_545 2_655
O2 Cu1 Cu1 88.28(6) 2_655 2_655
O1 Cu1 Cu1 79.02(6) . 2_655
N4 Cu1 Cu1 172.47(7) 1_666 2_655
C25 O1 Cu1 128.96(18) . .
C48 N1 C39 118.2(3) . .
C48 N1 Cu2 121.0(2) . .
C39 N1 Cu2 120.8(2) . .
O3 Cu2 N1 96.34(10) . .
O3 Cu2 O6 160.21(9) . .
N1 Cu2 O6 96.86(9) . .
O3 Cu2 O5 100.75(8) . .
N1 Cu2 O5 161.85(9) . .
O6 Cu2 O5 65.06(8) . .
O3 Cu2 O9 99.95(8) . 2_444
N1 Cu2 O9 90.28(9) . 2_444
O6 Cu2 O9 94.67(9) . 2_444
O5 Cu2 O9 92.73(8) . 2_444
O3 Cu2 C13 131.87(9) . .
N1 Cu2 C13 129.24(10) . .
O6 Cu2 C13 32.42(9) . .
O5 Cu2 C13 32.64(9) . .
O9 Cu2 C13 94.96(9) 2_444 .
C25 O2 Cu1 118.26(18) . 2_655
C38 N2 C20 122.9(3) . .
C26 O3 Cu2 105.04(18) . .
C36 N3 C35 123.2(3) . .
C29 N4 C45 116.9(2) . .
C29 N4 Cu1 119.94(19) . 1_444
C45 N4 Cu1 123.0(2) . 1_444
C13 O5 Cu2 87.32(16) . .
C9 C5 C32 119.9(3) . .
C9 C5 C30 119.3(2) . .
C32 C5 C30 120.8(2) . .
C13 O6 Cu2 89.00(17) . .
C30 O7 Cu1 122.45(18) . 2_545
C30 O8 Cu1 123.55(17) . 1_445
C38 O9 Cu2 141.15(19) . 2_444
C5 C9 C16 120.0(3) . .
O6 C13 O5 118.6(2) . .
O6 C13 C16 120.9(3) . .
O5 C13 C16 120.5(2) . .
O6 C13 Cu2 58.58(14) . .
O5 C13 Cu2 60.03(14) . .
C16 C13 Cu2 179.0(2) . .
C39 C14 C49 118.1(3) . .
C39 C14 C38 117.7(3) . .
C49 C14 C38 124.2(3) . .
C35 C15 C47 111.8(3) . .
C46 C16 C9 119.6(3) . .
C46 C16 C13 120.9(3) . .
C9 C16 C13 119.3(3) . .
C21 C17 C34 119.0(3) . .
C21 C17 C25 121.2(2) . .
C34 C17 C25 119.7(2) . .
N2 C20 C43 110.4(3) . .
N2 C20 C35 109.7(2) . .
C43 C20 C35 111.0(3) . .
C17 C21 C28 120.5(3) . .
C31 C22 C29 117.4(3) . .
C31 C22 C36 125.3(3) . .
C29 C22 C36 117.3(3) . .
O2 C25 O1 125.2(3) . .
O2 C25 C17 118.4(2) . .
O1 C25 C17 116.4(2) . .
O4 C26 O3 123.2(3) . .
O4 C26 C28 119.7(3) . .
O3 C26 C28 117.1(3) . .
C37 C28 C21 119.5(3) . .
C37 C28 C26 120.7(3) . .
C21 C28 C26 119.8(3) . .
N4 C29 C22 123.7(3) . .
O7 C30 O8 126.3(2) . .
O7 C30 C5 116.9(2) . .
O8 C30 C5 116.8(2) . .
C44 C31 C22 119.1(3) . .
C42 C32 C5 120.5(3) . .
C41 C34 C17 120.6(3) . .
N3 C35 C15 111.8(2) . .
N3 C35 C20 109.5(2) . .
C15 C35 C20 111.7(3) . .
O10 C36 N3 122.9(3) . .
O10 C36 C22 120.1(3) . .
N3 C36 C22 117.0(3) . .
C41 C37 C28 120.5(3) . .
O9 C38 N2 124.6(3) . .
O9 C38 C14 119.3(3) . .
N2 C38 C14 116.1(3) . .
N1 C39 C14 123.1(3) . .
C37 C41 C34 119.9(3) . .
C32 C42 C46 119.8(3) . .
C20 C43 C52 111.7(3) . .
C31 C44 C45 119.4(3) . .
N4 C45 C44 123.5(3) . .
C42 C46 C16 120.2(3) . .
C15 C47 C52 111.3(3) . .
N1 C48 C51 121.9(3) . .
C51 C49 C14 118.4(3) . .
C48 C51 C49 120.3(3) . .
C47 C52 C43 108.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.9637(19) 1_665
Cu1 O7 1.9707(18) 2_545
Cu1 O2 1.975(2) 2_655
Cu1 O1 1.978(2) .
Cu1 N4 2.181(2) 1_666
Cu1 Cu1 2.6756(7) 2_655
O1 C25 1.266(3) .
N1 C48 1.335(4) .
N1 C39 1.342(4) .
N1 Cu2 1.986(2) .
Cu2 O3 1.936(2) .
Cu2 O6 2.006(2) .
Cu2 O5 2.0380(19) .
Cu2 O9 2.314(2) 2_444
Cu2 C13 2.350(3) .
O2 C25 1.257(3) .
O2 Cu1 1.975(2) 2_655
N2 C38 1.323(4) .
N2 C20 1.466(4) .
O3 C26 1.283(4) .
N3 C36 1.333(4) .
N3 C35 1.466(4) .
N4 C29 1.331(4) .
N4 C45 1.342(4) .
N4 Cu1 2.181(2) 1_444
O4 C26 1.231(4) .
O5 C13 1.269(3) .
C5 C9 1.384(4) .
C5 C32 1.388(4) .
C5 C30 1.504(4) .
O6 C13 1.260(3) .
O7 C30 1.258(3) .
O7 Cu1 1.9707(18) 2_545
O8 C30 1.259(3) .
O8 Cu1 1.9637(19) 1_445
O9 C38 1.233(4) .
O9 Cu2 2.314(2) 2_444
C9 C16 1.392(4) .
O10 C36 1.234(4) .
C13 C16 1.485(4) .
C14 C39 1.381(4) .
C14 C49 1.384(5) .
C14 C38 1.515(4) .
C15 C35 1.515(4) .
C15 C47 1.522(5) .
C16 C46 1.391(4) .
C17 C21 1.389(4) .
C17 C34 1.394(4) .
C17 C25 1.498(4) .
C20 C43 1.518(4) .
C20 C35 1.525(4) .
C21 C28 1.391(4) .
C22 C31 1.392(4) .
C22 C29 1.394(4) .
C22 C36 1.495(4) .
C26 C28 1.506(4) .
C28 C37 1.385(4) .
C31 C44 1.364(5) .
C32 C42 1.380(4) .
C34 C41 1.381(4) .
C37 C41 1.380(4) .
C42 C46 1.386(4) .
C43 C52 1.545(5) .
C44 C45 1.367(4) .
C47 C52 1.523(5) .
C48 C51 1.365(5) .
C49 C51 1.382(5) .
