#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:08:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179615 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/79/4507970.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_4507970
loop_
_publ_author_name
'Wang, Xiu-Li'
'Luan, Jian'
'Sui, Fang-Fang'
'Lin, Hong-Yan'
'Liu, Guo-Cheng'
'Xu, Chuang'
_publ_section_title
;
 Structural Diversities and Fluorescent and Photocatalytic Properties of a
 Series of CuIICoordination Polymers Constructed from Flexible
 Bis-pyridyl-bis-amide Ligands with Different Spacer Lengths and Different
 Aromatic Carboxylates
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3561
_journal_paper_doi               10.1021/cg400538c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C26 H26 Cu N4 O9'
_chemical_formula_weight         602.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 127.328(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9560(14)
_cell_length_b                   12.1840(19)
_cell_length_c                   14.2625(16)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.67
_cell_volume                     1237.6(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6202
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0918
_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)+(0.1965P)²+0.3375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                1562
_reflns_number_total             2183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400538c_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 2/c'
_cod_database_code               4507970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_group
Cu1 Cu 0.5000 0.83880(9) 0.2500 0.0414(5) Uani 1 2 d S .
O1 O 0.3981(8) 0.7217(4) 0.1295(5) 0.0611(14) Uani 1 1 d . .
O2 O 0.6749(9) 0.7542(5) 0.1773(6) 0.0705(16) Uani 1 1 d . .
O3 O 0.2078(12) 1.1624(5) 0.2871(6) 0.099(3) Uani 1 1 d . .
O1W O 0.0434(14) 0.6056(9) 0.0597(8) 0.133(3) Uani 1 1 d . .
O2W O 0.0000 0.6276(15) 0.2500 0.157(5) Uani 1 2 d SU .
N1 N 0.3433(8) 0.9539(5) 0.1271(5) 0.0457(13) Uani 1 1 d . .
N2 N 0.0891(11) 1.2042(6) 0.1008(6) 0.070(2) Uani 1 1 d . .
H2A H 0.0228 1.2519 0.0458 0.084 Uiso 1 1 calc R .
C1 C 0.5284(13) 0.6978(6) 0.1263(7) 0.055(2) Uani 1 1 d . .
C2 C 0.5120(13) 0.5941(6) 0.0602(6) 0.058(2) Uani 1 1 d . .
C3 C 0.4807(14) 0.4951(8) 0.0894(9) 0.057(3) Uani 0.793(14) 1 d P 1
C3' C 0.315(5) 0.525(3) 0.009(4) 0.057(3) Uani 0.207(14) 1 d P 2
C4 C 0.5380(16) 0.5973(8) -0.0248(12) 0.096(4) Uani 1 1 d U .
C5 C 0.489(3) 0.4856(17) 0.1969(17) 0.083(6) Uani 0.50 1 d P .
C6 C 0.535(3) 0.7056(16) -0.0798(18) 0.168(7) Uani 1 1 d U .
C7 C 0.5000 0.3838(19) 0.2500 0.132(7) Uani 1 2 d SU .
C8 C 0.541(4) 0.2806(18) 0.3233(19) 0.214(12) Uani 1 1 d U .
C9 C 0.3082(11) 0.9545(7) 0.0212(6) 0.0579(19) Uani 1 1 d . .
H9A H 0.3533 0.8971 0.0017 0.070 Uiso 1 1 calc R .
C10 C 0.2095(13) 1.0360(8) -0.0582(7) 0.073(2) Uani 1 1 d . .
H10A H 0.1926 1.0356 -0.1293 0.087 Uiso 1 1 calc R .
C11 C 0.1336(14) 1.1198(8) -0.0334(7) 0.075(3) Uani 1 1 d . .
H11A H 0.0642 1.1757 -0.0876 0.090 Uiso 1 1 calc R .
C12 C 0.1642(12) 1.1183(7) 0.0757(6) 0.062(2) Uani 1 1 d . .
C13 C 0.2682(10) 1.0346(6) 0.1532(6) 0.0509(18) Uani 1 1 d . .
H13A H 0.2880 1.0328 0.2251 0.061 Uiso 1 1 calc R .
C14 C 0.1098(11) 1.2207(6) 0.2029(6) 0.0536(18) Uani 1 1 d . .
C15 C 0.0062(12) 1.3218(6) 0.2006(8) 0.061(2) Uani 1 1 d . .
H15A H -0.0432 1.3767 0.1439 0.073 Uiso 1 1 calc R .
H1WB H 0.1128 0.5734 0.0464 0.073 Uiso 1 1 d R .
H1WA H 0.0274 0.6048 0.1128 0.073 Uiso 1 1 d R .
H2WA H 0.1080 0.6566 0.2806 0.073 Uiso 0.50 1 d PR .
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 O1 87.7(3) 2_655 .
O1 Cu1 N1 92.0(2) 2_655 2_655
O1 Cu1 N1 166.4(2) . 2_655
O1 Cu1 N1 166.4(2) 2_655 .
O1 Cu1 N1 92.0(2) . .
N1 Cu1 N1 91.3(3) 2_655 .
C1 O1 Cu1 104.7(5) . .
H1WB O1W H1WA 137.3 . .
C9 N1 C13 119.0(6) . .
C9 N1 Cu1 123.3(5) . .
C13 N1 Cu1 117.7(4) . .
C14 N2 C12 127.2(6) . .
C14 N2 H2A 116.4 . .
C12 N2 H2A 116.4 . .
O1 C1 O2 122.1(7) . .
O1 C1 C2 118.7(7) . .
O2 C1 C2 119.2(8) . .
C3 C2 C4 118.3(8) . .
C3 C2 C1 120.3(7) . .
C4 C2 C1 121.3(7) . .
C3 C2 C3' 47.7(15) . .
C4 C2 C3' 109.2(15) . .
C1 C2 C3' 111.6(13) . .
C2 C3 C4 118.5(9) . 3_665
C2 C3 C5 119.4(11) . .
C4 C3 C5 121.7(12) 3_665 .
C2 C3' C4 82.6(15) . 3_665
C2 C4 C3 123.0(9) . 3_665
C2 C4 C6 121.5(11) . .
C3 C4 C6 113.4(12) 3_665 .
C2 C4 C3' 110.5(15) . 3_665
C3 C4 C3' 41.3(13) 3_665 3_665
C6 C4 C3' 121.9(16) . 3_665
C5 C5 C7 60.4(10) 2_655 .
C5 C5 C3 174.2(16) 2_655 .
C7 C5 C3 124.0(16) . .
C8 C6 C4 127.1(19) 4_565 .
C5 C7 C5 59.2(19) 2_655 .
C5 C7 C8 116.1(12) 2_655 .
C5 C7 C8 171.2(14) . .
C5 C7 C8 171.2(14) 2_655 2_655
C5 C7 C8 116.1(12) . 2_655
C8 C7 C8 69.6(19) . 2_655
C6 C8 C7 115.5(17) 4_566 .
C6 C8 C8 158(3) 4_566 2_655
C7 C8 C8 55.2(10) . 2_655
N1 C9 C10 122.2(7) . .
N1 C9 H9A 118.9 . .
C10 C9 H9A 118.9 . .
C9 C10 C11 120.0(7) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C10 C11 C12 118.4(7) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
C13 C12 N2 123.1(6) . .
C13 C12 C11 118.9(7) . .
N2 C12 C11 118.0(7) . .
N1 C13 C12 121.5(6) . .
N1 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
O3 C14 N2 121.6(7) . .
O3 C14 C15 124.3(7) . .
N2 C14 C15 114.0(6) . .
C15 C15 C14 112.0(6) 2 .
C15 C15 H15A 124.0 2 .
C14 C15 H15A 124.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.980(5) 2_655
Cu1 O1 1.980(5) .
Cu1 N1 2.006(6) 2_655
Cu1 N1 2.006(6) .
O1 C1 1.231(10) .
O2 C1 1.252(10) .
O3 C14 1.199(9) .
O1W H1WB 0.8488 .
O1W H1WA 0.8512 .
O2W H2WA 0.8598 .
N1 C9 1.344(9) .
N1 C13 1.364(9) .
N2 C14 1.367(9) .
N2 C12 1.403(10) .
N2 H2A 0.8600 .
C1 C2 1.528(10) .
C2 C3 1.360(12) .
C2 C4 1.366(13) .
C2 C3' 1.67(4) .
C3 C4 1.399(13) 3_665
C3 C5 1.49(2) .
C3' C4 1.91(4) 3_665
C4 C3 1.399(13) 3_665
C4 C6 1.53(2) .
C4 C3' 1.91(4) 3_665
C5 C5 1.41(4) 2_655
C5 C7 1.43(2) .
C6 C8 1.42(2) 4_565
C7 C5 1.43(2) 2_655
C7 C8 1.53(2) .
C7 C8 1.53(2) 2_655
C8 C6 1.42(2) 4_566
C8 C8 1.75(4) 2_655
C9 C10 1.354(11) .
C9 H9A 0.9300 .
C10 C11 1.386(12) .
C10 H10A 0.9300 .
C11 C12 1.408(10) .
C11 H11A 0.9300 .
C12 C13 1.370(10) .
C13 H13A 0.9300 .
C14 C15 1.531(10) .
C15 C15 1.478(16) 2
C15 H15A 0.9300 .
