#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:57:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180524 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/93/7219388.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_7219388
loop_
_publ_author_name
'zhang, xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, Structures, Topologies, and Luminescence Properties of Four
 Coordination Polymers Based on Bifunctional 6-(4-pyridyl)-terephthalic
 Acid and Bis(imidazole) Bridging Linkers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13501F
_journal_year                    2015
_chemical_formula_sum            'C40 H34 Cu2 N6 O11'
_chemical_formula_weight         901.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.397(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.350(7)
_cell_length_b                   13.403(4)
_cell_length_c                   14.137(4)
_cell_measurement_reflns_used    2410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.86
_cell_volume                     3851.9(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0390
_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)+(0.0525P)²+7.6150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2655
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13501f2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.94894(15) 0.0250(3) 0.3555(3) 0.0307(8) Uani 1 1 d .
H1 H 0.9855 -0.0131 0.3743 0.037 Uiso 1 1 calc R
C2 C 0.90375(15) -0.0150(3) 0.3748(3) 0.0314(8) Uani 1 1 d .
H2 H 0.9100 -0.0786 0.4055 0.038 Uiso 1 1 calc R
C3 C 0.84881(14) 0.0405(2) 0.3482(2) 0.0265(7) Uani 1 1 d .
C4 C 0.84251(15) 0.1351(3) 0.3020(3) 0.0318(8) Uani 1 1 d .
H4 H 0.8065 0.1749 0.2827 0.038 Uiso 1 1 calc R
C5 C 0.88997(16) 0.1695(2) 0.2849(3) 0.0306(8) Uani 1 1 d .
H5 H 0.8849 0.2327 0.2540 0.037 Uiso 1 1 calc R
C6 C 0.79813(15) -0.0021(2) 0.3652(3) 0.0283(7) Uani 1 1 d .
C7 C 0.73217(15) 0.0071(2) 0.2789(3) 0.0303(8) Uani 1 1 d .
H7 H 0.7204 0.0421 0.2135 0.036 Uiso 1 1 calc R
C8 C 0.68326(15) -0.0353(3) 0.2886(3) 0.0304(8) Uani 1 1 d .
C9 C 0.70138(15) -0.0880(3) 0.3868(3) 0.0372(9) Uani 1 1 d .
H9 H 0.6692 -0.1168 0.3942 0.045 Uiso 1 1 calc R
C10 C 0.76697(16) -0.0977(3) 0.4731(3) 0.0393(9) Uani 1 1 d .
H10 H 0.7784 -0.1334 0.5379 0.047 Uiso 1 1 calc R
C11 C 0.81638(15) -0.0544(2) 0.4645(3) 0.0288(7) Uani 1 1 d .
C12 C 0.88708(15) -0.0564(3) 0.5666(3) 0.0284(7) Uani 1 1 d .
C13 C 0.61186(15) -0.0264(2) 0.1940(3) 0.0313(8) Uani 1 1 d .
C14 C 0.48047(18) 0.2116(3) 0.0410(3) 0.0467(10) Uani 1 1 d .
H14 H 0.5005 0.2380 0.0064 0.056 Uiso 1 1 calc R
C15 C 0.45063(19) 0.2645(3) 0.0821(3) 0.0510(11) Uani 1 1 d .
H15 H 0.4463 0.3335 0.0804 0.061 Uiso 1 1 calc R
C16 C 0.44409(17) 0.1068(3) 0.1098(3) 0.0431(9) Uani 1 1 d .
H16 H 0.4338 0.0476 0.1312 0.052 Uiso 1 1 calc R
C17 C 0.38920(19) 0.2225(4) 0.1728(3) 0.0581(12) Uani 1 1 d .
H17A H 0.4061 0.2833 0.2170 0.070 Uiso 1 1 calc R
H17B H 0.3939 0.1694 0.2232 0.070 Uiso 1 1 calc R
C18 C 0.31670(18) 0.2366(3) 0.0814(3) 0.0436(9) Uani 1 1 d .
C19 C 0.2802(2) 0.2978(5) 0.0999(4) 0.094(2) Uani 1 1 d .
H19 H 0.2998 0.3321 0.1683 0.113 Uiso 1 1 calc R
C20 C 0.2863(2) 0.1888(5) -0.0195(4) 0.101(2) Uani 1 1 d .
H20 H 0.3105 0.1461 -0.0351 0.121 Uiso 1 1 calc R
Cu1 Cu 1.0000 -0.14382(4) 0.7500 0.02169(16) Uani 1 2 d S
Cu2 Cu 0.5000 0.0000 0.0000 0.03551(19) Uani 1 2 d S
N1 N 0.94299(12) 0.1156(2) 0.3111(2) 0.0259(6) Uani 1 1 d .
N2 N 0.47604(13) 0.1121(2) 0.0595(2) 0.0405(8) Uani 1 1 d .
N3 N 0.42823(14) 0.1983(3) 0.1261(3) 0.0448(8) Uani 1 1 d .
O1 O 0.91537(10) -0.14238(17) 0.59622(18) 0.0310(5) Uani 1 1 d .
O2 O 0.91250(11) 0.02217(18) 0.61597(19) 0.0379(6) Uani 1 1 d .
O3 O 0.56907(11) -0.0723(2) 0.1991(2) 0.0469(7) Uani 1 1 d .
O4 O 0.59715(10) 0.02806(18) 0.1089(2) 0.0354(6) Uani 1 1 d .
O2W O 0.8430(2) 0.7072(4) 0.4168(6) 0.155(3) Uani 1 1 d D
O1W O 1.0000 -0.3070(3) 0.7500 0.0841(18) Uani 1 2 d SD
H3W H 0.8686(16) 0.744(3) 0.413(4) 0.080 Uiso 1 1 d D
H1W H 1.018(2) -0.341(3) 0.726(4) 0.080 Uiso 1 1 d D
H4W H 0.8608(18) 0.664(3) 0.466(3) 0.080 Uiso 1 1 d 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'
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
N1 C1 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.5(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 117.0(3) . .
C2 C3 C6 120.6(3) . .
C4 C3 C6 122.3(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.7(3) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C11 119.9(3) . .
C7 C6 C3 118.9(3) . .
C11 C6 C3 121.1(3) . .
C6 C7 C8 121.0(3) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C7 C8 C9 119.0(3) . .
C7 C8 C13 120.8(3) . .
C9 C8 C13 120.2(3) . .
C10 C9 C8 120.3(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 121.0(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C6 118.6(3) . .
C10 C11 C12 119.2(3) . .
C6 C11 C12 121.9(3) . .
O2 C12 O1 124.8(3) . .
O2 C12 C11 118.6(3) . .
O1 C12 C11 116.5(3) . .
O3 C13 O4 121.8(3) . .
O3 C13 C8 120.2(3) . .
O4 C13 C8 118.0(3) . .
C15 C14 N2 108.0(4) . .
C15 C14 H14 126.0 . .
N2 C14 H14 126.0 . .
C14 C15 N3 107.4(4) . .
C14 C15 H15 126.3 . .
N3 C15 H15 126.3 . .
N2 C16 N3 110.8(4) . .
N2 C16 H16 124.6 . .
N3 C16 H16 124.6 . .
N3 C17 C18 112.6(3) . .
N3 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
N3 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C19 C18 C20 117.4(4) . .
C19 C18 C17 119.7(4) . .
C20 C18 C17 122.9(4) . .
C18 C19 C20 121.4(4) . 7
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 7 .
C18 C20 C19 121.2(4) . 7
C18 C20 H20 119.4 . .
C19 C20 H20 119.4 7 .
O1 Cu1 O1 178.91(13) 2_756 .
O1 Cu1 N1 94.12(10) 2_756 6_556
O1 Cu1 N1 85.68(10) . 6_556
O1 Cu1 N1 85.68(10) 2_756 5_756
O1 Cu1 N1 94.12(10) . 5_756
N1 Cu1 N1 158.54(15) 6_556 5_756
O1 Cu1 O1W 90.55(7) 2_756 .
O1 Cu1 O1W 90.55(7) . .
N1 Cu1 O1W 100.73(8) 6_556 .
N1 Cu1 O1W 100.73(8) 5_756 .
N2 Cu2 N2 180.00(18) . 5_655
N2 Cu2 O4 91.73(11) . .
N2 Cu2 O4 88.27(11) 5_655 .
N2 Cu2 O4 88.27(11) . 5_655
N2 Cu2 O4 91.73(11) 5_655 5_655
O4 Cu2 O4 180.00(9) . 5_655
C1 N1 C5 117.3(3) . .
C1 N1 Cu1 116.4(2) . 5_756
C5 N1 Cu1 124.1(2) . 5_756
C16 N2 C14 106.7(3) . .
C16 N2 Cu2 126.5(3) . .
C14 N2 Cu2 126.0(3) . .
C16 N3 C15 107.0(3) . .
C16 N3 C17 126.9(4) . .
C15 N3 C17 125.9(3) . .
C12 O1 Cu1 113.96(19) . .
C13 O4 Cu2 102.40(19) . .
H3W O2W H4W 114.5(2) . .
Cu1 O1W H1W 123(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(4) .
C1 C2 1.380(4) .
C1 H1 0.9300 .
C2 C3 1.389(4) .
C2 H2 0.9300 .
C3 C4 1.395(5) .
C3 C6 1.494(4) .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 N1 1.342(4) .
C5 H5 0.9300 .
C6 C7 1.388(4) .
C6 C11 1.405(4) .
C7 C8 1.393(4) .
C7 H7 0.9300 .
C8 C9 1.395(5) .
C8 C13 1.505(4) .
C9 C10 1.382(4) .
C9 H9 0.9300 .
C10 C11 1.400(5) .
C10 H10 0.9300 .
C11 C12 1.521(4) .
C12 O2 1.226(4) .
C12 O1 1.289(4) .
C13 O3 1.247(4) .
C13 O4 1.277(4) .
C14 C15 1.353(6) .
C14 N2 1.375(5) .
C14 H14 0.9300 .
C15 N3 1.360(5) .
C15 H15 0.9300 .
C16 N2 1.313(5) .
C16 N3 1.343(5) .
C16 H16 0.9300 .
C17 N3 1.460(5) .
C17 C18 1.520(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.338(6) .
C18 C20 1.353(6) .
C19 C20 1.385(6) 7
C19 H19 0.9300 .
C20 C19 1.385(6) 7
C20 H20 0.9300 .
Cu1 O1 2.010(2) 2_756
Cu1 O1 2.010(2) .
Cu1 N1 2.034(3) 6_556
Cu1 N1 2.034(3) 5_756
Cu1 O1W 2.187(4) .
Cu2 N2 1.961(3) .
Cu2 N2 1.961(3) 5_655
Cu2 O4 2.024(2) .
Cu2 O4 2.024(2) 5_655
N1 Cu1 2.034(3) 5_756
O2W H3W 0.8202(11) .
O2W H4W 0.8202(11) .
O1W H1W 0.8200(11) .
