#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022893.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_7022893
loop_
_publ_author_name
'Wang, Xiuli'
'Luan, Jian'
'Lin, Hongyan'
'Lu, Qilin'
'Xu, Chuang'
'Liu, Guocheng'
_publ_section_title
;
 Effect of flexible bis-pyridyl-bis-amide ligands and dicarboxylates on
 the assembly and properties of multifunctional Cu(II) metal-organic
 coordination polymers.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8375
_journal_page_last               8386
_journal_paper_doi               10.1039/c3dt50202c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C15 H14 Cu N3 O6'
_chemical_formula_weight         395.83
_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                104.553(2)
_cell_angle_beta                 99.146(2)
_cell_angle_gamma                98.756(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9268(7)
_cell_length_b                   10.0557(11)
_cell_length_c                   11.1566(13)
_cell_measurement_reflns_used    1136
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.93
_cell_volume                     727.43(14)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0223
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4182
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2211
_reflns_number_total             2824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50202c.txt
_cod_data_source_block           lj-2
_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               7022893
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 0.30954(7) 1.21753(4) 0.34085(4) 0.01999(15) Uani 1 1 d .
O1 O 0.1758(4) 1.0305(2) 0.3338(2) 0.0269(6) Uani 1 1 d .
O1W O 0.6441(4) 1.2007(3) 0.3764(3) 0.0367(8) Uani 1 1 d .
H1WA H 0.739(7) 1.224(5) 0.351(4) 0.044 Uiso 1 1 d .
H1WB H 0.606(7) 1.122(5) 0.356(4) 0.044 Uiso 1 1 d .
N1 N -0.3584(4) 0.7221(3) 0.4634(3) 0.0209(7) Uani 1 1 d .
H1A H -0.4312 0.6530 0.4779 0.025 Uiso 1 1 calc R
H1B H -0.3892 0.8035 0.4803 0.025 Uiso 1 1 calc R
C1 C 0.2547(5) 0.9266(3) 0.3438(3) 0.0212(8) Uani 1 1 d .
O2 O 0.4352(4) 0.9227(2) 0.3483(3) 0.0324(7) Uani 1 1 d .
N2 N 0.3249(4) 1.1679(3) 0.1556(3) 0.0208(7) Uani 1 1 d .
C2 C 0.1140(5) 0.8007(3) 0.3526(3) 0.0187(8) Uani 1 1 d .
O3 O -0.0297(4) 0.3058(2) 0.2739(3) 0.0342(7) Uani 1 1 d .
N3 N 0.7636(4) 1.4056(3) 0.0252(3) 0.0287(8) Uani 1 1 d .
H3B H 0.8011 1.3706 0.0858 0.034 Uiso 1 1 calc R
C3 C -0.0637(5) 0.8159(3) 0.3933(3) 0.0188(8) Uani 1 1 d .
H3A H -0.1010 0.9026 0.4086 0.023 Uiso 1 1 calc R
O4 O 0.2890(3) 0.4153(2) 0.3469(2) 0.0210(6) Uani 1 1 d .
C4 C -0.1859(5) 0.7017(3) 0.4111(3) 0.0168(7) Uani 1 1 d .
O5 O 0.5162(4) 1.3880(3) -0.1406(2) 0.0331(7) Uani 1 1 d .
C5 C -0.1340(5) 0.5713(3) 0.3832(3) 0.0189(8) Uani 1 1 d .
H5A H -0.2174 0.4940 0.3917 0.023 Uiso 1 1 calc R
C6 C 0.0438(5) 0.5563(3) 0.3424(3) 0.0181(8) Uani 1 1 d .
C7 C 0.1023(6) 0.4148(3) 0.3180(3) 0.0202(8) Uani 1 1 d .
C8 C 0.1671(5) 0.6705(3) 0.3276(3) 0.0186(8) Uani 1 1 d .
H8A H 0.2857 0.6599 0.3008 0.022 Uiso 1 1 calc R
C9 C 0.4351(5) 1.2636(4) 0.1163(3) 0.0215(8) Uani 1 1 d .
H9A H 0.4998 1.3481 0.1752 0.026 Uiso 1 1 calc R
C10 C 0.4569(5) 1.2424(4) -0.0074(3) 0.0208(8) Uani 1 1 d .
C11 C 0.5820(5) 1.3522(4) -0.0484(4) 0.0230(8) Uani 1 1 d .
C12 C 0.9005(5) 1.5204(4) 0.0073(4) 0.0276(9) Uani 1 1 d .
H12A H 0.9210 1.6023 0.0794 0.033 Uiso 1 1 calc R
H12B H 0.8429 1.5444 -0.0677 0.033 Uiso 1 1 calc R
C13 C 0.3566(5) 1.1168(4) -0.0965(4) 0.0288(9) Uani 1 1 d .
H13A H 0.3627 1.1013 -0.1814 0.035 Uiso 1 1 calc R
C14 C 0.2482(6) 1.0164(4) -0.0557(4) 0.0301(9) Uani 1 1 d .
H14A H 0.1834 0.9306 -0.1126 0.036 Uiso 1 1 calc R
C15 C 0.2368(5) 1.0444(4) 0.0704(4) 0.0267(9) Uani 1 1 d .
H15A H 0.1657 0.9752 0.0974 0.032 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'
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 147.97(10) . 1_565
O1 Cu1 N2 94.76(11) . .
O4 Cu1 N2 92.78(11) 1_565 .
O1 Cu1 N1 91.07(11) . 2_576
O4 Cu1 N1 87.76(10) 1_565 2_576
N2 Cu1 N1 168.01(11) . 2_576
O1 Cu1 O1W 102.11(11) . .
O4 Cu1 O1W 109.53(11) 1_565 .
N2 Cu1 O1W 85.06(12) . .
N1 Cu1 O1W 83.48(11) 2_576 .
C1 O1 Cu1 127.8(2) . .
Cu1 O1W H1WA 137(4) . .
Cu1 O1W H1WB 86(4) . .
H1WA O1W H1WB 114(5) . .
C4 N1 Cu1 115.5(2) . 2_576
C4 N1 H1A 120.0 . .
Cu1 N1 H1A 78.1 2_576 .
C4 N1 H1B 120.0 . .
Cu1 N1 H1B 77.0 2_576 .
H1A N1 H1B 120.0 . .
O2 C1 O1 125.4(3) . .
O2 C1 C2 119.3(3) . .
O1 C1 C2 115.3(3) . .
C9 N2 C15 118.0(3) . .
C9 N2 Cu1 117.5(2) . .
C15 N2 Cu1 124.5(2) . .
C8 C2 C3 119.6(3) . .
C8 C2 C1 119.8(3) . .
C3 C2 C1 120.4(3) . .
C11 N3 C12 122.8(3) . .
C11 N3 H3B 118.6 . .
C12 N3 H3B 118.6 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C7 O4 Cu1 106.1(2) . 1_545
C5 C4 C3 119.6(3) . .
C5 C4 N1 120.8(3) . .
C3 C4 N1 119.5(3) . .
C4 C5 C6 119.8(3) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C8 C6 C5 120.4(3) . .
C8 C6 C7 120.5(3) . .
C5 C6 C7 119.1(3) . .
O3 C7 O4 123.9(3) . .
O3 C7 C6 119.7(3) . .
O4 C7 C6 116.4(3) . .
C6 C8 C2 120.1(3) . .
C6 C8 H8A 119.9 . .
C2 C8 H8A 119.9 . .
N2 C9 C10 123.0(3) . .
N2 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C9 C10 C13 118.6(3) . .
C9 C10 C11 121.6(3) . .
C13 C10 C11 119.7(3) . .
O5 C11 N3 124.7(3) . .
O5 C11 C10 120.8(3) . .
N3 C11 C10 114.6(3) . .
N3 C12 C12 110.6(4) . 2_785
N3 C12 H12A 109.5 . .
C12 C12 H12A 109.5 2_785 .
N3 C12 H12B 109.5 . .
C12 C12 H12B 109.5 2_785 .
H12A C12 H12B 108.1 . .
C14 C13 C10 118.5(3) . .
C14 C13 H13A 120.8 . .
C10 C13 H13A 120.8 . .
C13 C14 C15 119.4(3) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
N2 C15 C14 122.4(3) . .
N2 C15 H15A 118.8 . .
C14 C15 H15A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.943(2) .
Cu1 O4 2.000(2) 1_565
Cu1 N2 2.025(3) .
Cu1 N1 2.071(3) 2_576
Cu1 O1W 2.328(3) .
O1 C1 1.271(4) .
O1W H1WA 0.78(5) .
O1W H1WB 0.76(4) .
N1 C4 1.430(4) .
N1 Cu1 2.071(3) 2_576
N1 H1A 0.8600 .
N1 H1B 0.8600 .
C1 O2 1.250(4) .
C1 C2 1.510(5) .
N2 C9 1.339(4) .
N2 C15 1.345(4) .
C2 C8 1.386(5) .
C2 C3 1.394(5) .
O3 C7 1.249(4) .
N3 C11 1.338(5) .
N3 C12 1.454(4) .
N3 H3B 0.8600 .
C3 C4 1.395(5) .
C3 H3A 0.9300 .
O4 C7 1.281(4) .
O4 Cu1 2.000(2) 1_545
C4 C5 1.385(5) .
O5 C11 1.218(4) .
C5 C6 1.395(5) .
C5 H5A 0.9300 .
C6 C8 1.385(5) .
C6 C7 1.509(5) .
C8 H8A 0.9300 .
C9 C10 1.379(5) .
C9 H9A 0.9300 .
C10 C13 1.396(5) .
C10 C11 1.506(5) .
C12 C12 1.518(7) 2_785
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.378(5) .
C13 H13A 0.9300 .
C14 C15 1.382(5) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Cu1 O1 C1 -172.3(2) 1_565 .
N2 Cu1 O1 C1 84.7(3) . .
N1 Cu1 O1 C1 -84.8(3) 2_576 .
O1W Cu1 O1 C1 -1.3(3) . .
Cu1 O1 C1 O2 -7.2(5) . .
Cu1 O1 C1 C2 171.8(2) . .
O1 Cu1 N2 C9 -170.8(3) . .
O4 Cu1 N2 C9 40.4(3) 1_565 .
N1 Cu1 N2 C9 -51.9(7) 2_576 .
O1W Cu1 N2 C9 -69.0(3) . .
O1 Cu1 N2 C15 7.3(3) . .
O4 Cu1 N2 C15 -141.6(3) 1_565 .
N1 Cu1 N2 C15 126.1(5) 2_576 .
O1W Cu1 N2 C15 109.0(3) . .
O2 C1 C2 C8 -19.4(5) . .
O1 C1 C2 C8 161.6(3) . .
O2 C1 C2 C3 156.7(3) . .
O1 C1 C2 C3 -22.3(5) . .
C8 C2 C3 C4 1.2(5) . .
C1 C2 C3 C4 -174.9(3) . .
C2 C3 C4 C5 -2.6(5) . .
C2 C3 C4 N1 174.5(3) . .
Cu1 N1 C4 C5 90.7(3) 2_576 .
Cu1 N1 C4 C3 -86.4(3) 2_576 .
C3 C4 C5 C6 2.5(5) . .
N1 C4 C5 C6 -174.6(3) . .
C4 C5 C6 C8 -1.1(5) . .
C4 C5 C6 C7 177.4(3) . .
Cu1 O4 C7 O3 -11.3(4) 1_545 .
Cu1 O4 C7 C6 167.4(2) 1_545 .
C8 C6 C7 O3 -146.7(4) . .
C5 C6 C7 O3 34.9(5) . .
C8 C6 C7 O4 34.6(5) . .
C5 C6 C7 O4 -143.9(3) . .
C5 C6 C8 C2 -0.3(5) . .
C7 C6 C8 C2 -178.8(3) . .
C3 C2 C8 C6 0.3(5) . .
C1 C2 C8 C6 176.4(3) . .
C15 N2 C9 C10 2.0(5) . .
Cu1 N2 C9 C10 -179.9(3) . .
N2 C9 C10 C13 1.3(5) . .
N2 C9 C10 C11 180.0(3) . .
C12 N3 C11 O5 3.9(6) . .
C12 N3 C11 C10 -175.0(3) . .
C9 C10 C11 O5 -130.4(4) . .
C13 C10 C11 O5 48.2(5) . .
C9 C10 C11 N3 48.6(5) . .
C13 C10 C11 N3 -132.8(4) . .
C11 N3 C12 C12 -125.1(4) . 2_785
C9 C10 C13 C14 -3.3(5) . .
C11 C10 C13 C14 178.0(3) . .
C10 C13 C14 C15 2.1(6) . .
C9 N2 C15 C14 -3.3(5) . .
Cu1 N2 C15 C14 178.7(3) . .
C13 C14 C15 N2 1.3(6) . .
