#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035684.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_7035684
loop_
_publ_author_name
'Zhao, Jie'
'Zhu, Guan-Hong'
'Xie, Li-Qiong'
'Wu, Ye-Si'
'Wu, Hai-Lun'
'Zhou, Ai-Ju'
'Wu, Zun-Yuan'
'Wang, Jing'
'Chen, Yan-Cong'
'Tong, Ming-Liang'
_publ_section_title
;
 Magnetic and luminescent properties of lanthanide coordination polymers
 with asymmetric biphenyl-3,2',5'-tricarboxylate.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14424
_journal_page_last               14435
_journal_paper_doi               10.1039/c5dt01894c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C27 H17 Dy N2 O7'
_chemical_formula_weight         643.93
_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_block_doi                 10.5517/cc1408br
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4924(4)
_cell_length_b                   7.91130(10)
_cell_length_c                   22.9666(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.70
_cell_volume                     4593.34(11)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32489
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.7778
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_process_details
;
'SADABS-2004/1 (Bruker,2004) was used for absorption correction.' 
'R(int) was 0.0615 before and 0.0311 after correction.' 
'The Ratio of minimum to maximum transmission is 0.8282.' 
'The λ/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0236P)²+6.3869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                3881
_reflns_number_total             4494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01894c2.cif
_cod_data_source_block           dym
_cod_depositor_comments
'Adding full bibliography for 7035680--7035687.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035684
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
Dy1 Dy 0.180494(6) 0.134582(16) 0.014775(6) 0.02036(5) Uani 1 1 d .
O1 O 0.26012(9) -0.0121(3) 0.04662(10) 0.0353(6) Uani 1 1 d .
O2 O 0.33393(9) 0.1230(3) 0.04562(10) 0.0342(6) Uani 1 1 d .
O3 O 0.33034(9) -0.4828(3) 0.39660(9) 0.0294(5) Uani 1 1 d .
O4 O 0.31620(9) -0.7607(3) 0.39148(9) 0.0332(5) Uani 1 1 d .
O5 O 0.23886(9) -0.6819(3) 0.07690(9) 0.0333(5) Uani 1 1 d .
O6 O 0.31442(9) -0.5544(3) 0.08216(9) 0.0315(5) Uani 1 1 d .
O1W O 0.16039(10) -0.1636(3) -0.00459(10) 0.0330(5) Uani 1 1 d .
H1WA H 0.1774 -0.2012 -0.0280 0.050 Uiso 1 1 d R
H1WB H 0.1273 -0.1758 -0.0218 0.050 Uiso 1 1 d R
N1 N 0.08296(11) 0.1221(3) -0.04759(12) 0.0320(6) Uani 1 1 d .
N2 N 0.11621(11) 0.3056(3) 0.05660(12) 0.0293(6) Uani 1 1 d .
C1 C 0.34039(13) -0.0867(4) 0.11979(13) 0.0248(7) Uani 1 1 d .
C2 C 0.39254(14) -0.0461(5) 0.14863(16) 0.0404(9) Uani 1 1 d .
H2 H 0.4081 0.0457 0.1353 0.049 Uiso 1 1 calc R
C3 C 0.42164(16) -0.1423(5) 0.19738(18) 0.0513(11) Uani 1 1 d .
H3 H 0.4567 -0.1143 0.2172 0.062 Uiso 1 1 calc R
C4 C 0.39878(14) -0.2801(5) 0.21676(16) 0.0402(9) Uani 1 1 d .
H4 H 0.4187 -0.3455 0.2491 0.048 Uiso 1 1 calc R
C5 C 0.34622(13) -0.3212(4) 0.18812(13) 0.0242(7) Uani 1 1 d .
C6 C 0.31747(13) -0.2228(4) 0.14047(13) 0.0251(7) Uani 1 1 d .
H6 H 0.2820 -0.2477 0.1217 0.030 Uiso 1 1 calc R
C7 C 0.32330(12) -0.4721(4) 0.21157(13) 0.0227(7) Uani 1 1 d .
C8 C 0.33112(12) -0.4821(4) 0.27406(13) 0.0240(7) Uani 1 1 d .
H8 H 0.3495 -0.3957 0.2989 0.029 Uiso 1 1 calc R
C9 C 0.31253(12) -0.6161(4) 0.30078(13) 0.0245(7) Uani 1 1 d .
C10 C 0.28490(13) -0.7452(4) 0.26350(14) 0.0319(8) Uani 1 1 d .
H10 H 0.2736 -0.8388 0.2807 0.038 Uiso 1 1 calc R
C11 C 0.27435(13) -0.7341(4) 0.20125(14) 0.0316(8) Uani 1 1 d .
H11 H 0.2544 -0.8183 0.1766 0.038 Uiso 1 1 calc R
C12 C 0.29293(12) -0.5996(4) 0.17418(13) 0.0231(7) Uani 1 1 d .
C13 C 0.30887(13) 0.0168(4) 0.06649(14) 0.0256(7) Uani 1 1 d .
C14 C 0.32019(12) -0.6219(4) 0.36832(13) 0.0233(7) Uani 1 1 d .
C15 C 0.28110(13) -0.6097(4) 0.10589(13) 0.0242(7) Uani 1 1 d .
C16 C 0.06672(15) 0.0430(5) -0.10039(17) 0.0459(10) Uani 1 1 d .
H16 H 0.0920 -0.0023 -0.1166 0.055 Uiso 1 1 calc R
C17 C 0.01353(17) 0.0242(6) -0.1330(2) 0.0581(12) Uani 1 1 d .
H17 H 0.0039 -0.0289 -0.1708 0.070 Uiso 1 1 calc R
C18 C -0.02398(17) 0.0833(6) -0.1093(2) 0.0562(11) Uani 1 1 d .
H18 H -0.0596 0.0686 -0.1302 0.067 Uiso 1 1 calc R
C19 C -0.00874(15) 0.1668(5) -0.05316(18) 0.0434(9) Uani 1 1 d .
C20 C 0.04577(13) 0.1880(4) -0.02451(16) 0.0330(8) Uani 1 1 d .
C21 C 0.06318(13) 0.2791(4) 0.03172(15) 0.0312(8) Uani 1 1 d .
C22 C 0.02581(16) 0.3387(4) 0.05934(18) 0.0426(9) Uani 1 1 d .
C23 C 0.04494(18) 0.4260(5) 0.11418(19) 0.0522(11) Uani 1 1 d .
H23 H 0.0215 0.4651 0.1343 0.063 Uiso 1 1 calc R
C24 C 0.09737(18) 0.4541(5) 0.13834(18) 0.0494(10) Uani 1 1 d .
H24 H 0.1103 0.5140 0.1746 0.059 Uiso 1 1 d R
C25 C 0.13211(16) 0.3917(4) 0.10771(16) 0.0376(8) Uani 1 1 d .
H25 H 0.1681 0.4117 0.1245 0.045 Uiso 1 1 d R
C26 C -0.04549(16) 0.2292(6) -0.0243(2) 0.0557(11) Uani 1 1 d .
H26 H -0.0815 0.2145 -0.0433 0.067 Uiso 1 1 d R
C27 C -0.02942(16) 0.3099(5) 0.0293(2) 0.0541(11) Uani 1 1 d .
H27 H -0.0543 0.3465 0.0477 0.065 Uiso 1 1 d 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'
Dy Dy -0.1892 4.4098 '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
O5 Dy1 O1 74.92(8) 1_565 .
O5 Dy1 O2 78.96(8) 1_565 7
O1 Dy1 O2 124.73(8) . 7
O5 Dy1 O3 86.84(7) 1_565 4
O1 Dy1 O3 82.16(8) . 4
O2 Dy1 O3 143.72(8) 7 4
O5 Dy1 O6 122.81(8) 1_565 7_545
O1 Dy1 O6 81.96(8) . 7_545
O2 Dy1 O6 72.83(8) 7 7_545
O3 Dy1 O6 140.72(7) 4 7_545
O5 Dy1 O1W 143.32(8) 1_565 .
O1 Dy1 O1W 72.65(8) . .
O2 Dy1 O1W 134.59(8) 7 .
O3 Dy1 O1W 72.29(7) 4 .
O6 Dy1 O1W 68.73(7) 7_545 .
O5 Dy1 N1 139.22(9) 1_565 .
O1 Dy1 N1 145.84(8) . .
O2 Dy1 N1 74.90(8) 7 .
O3 Dy1 N1 96.10(8) 4 .
O6 Dy1 N1 78.11(8) 7_545 .
O1W Dy1 N1 74.36(8) . .
O5 Dy1 N2 80.36(9) 1_565 .
O1 Dy1 N2 141.59(8) . .
O2 Dy1 N2 77.33(8) 7 .
O3 Dy1 N2 67.41(8) 4 .
O6 Dy1 N2 136.44(8) 7_545 .
O1W Dy1 N2 116.43(8) . .
N1 Dy1 N2 63.80(9) . .
C13 O1 Dy1 139.6(2) . .
C13 O2 Dy1 140.3(2) . 7
C14 O3 Dy1 137.03(18) . 4_545
C15 O5 Dy1 161.8(2) . 1_545
C15 O6 Dy1 124.49(19) . 7_545
C16 N1 C20 117.9(3) . .
C16 N1 Dy1 122.1(2) . .
C20 N1 Dy1 119.9(2) . .
C25 N2 C21 117.9(3) . .
C25 N2 Dy1 122.3(2) . .
C21 N2 Dy1 118.4(2) . .
C2 C1 C6 119.6(3) . .
C2 C1 C13 119.8(3) . .
C6 C1 C13 120.6(3) . .
C1 C2 C3 119.8(3) . .
C2 C3 C4 120.2(3) . .
C3 C4 C5 120.4(3) . .
C6 C5 C4 118.9(3) . .
C6 C5 C7 123.1(3) . .
C4 C5 C7 118.0(3) . .
C5 C6 C1 121.2(3) . .
C8 C7 C12 118.0(3) . .
C8 C7 C5 117.5(3) . .
C12 C7 C5 124.4(3) . .
C9 C8 C7 122.5(3) . .
C8 C9 C10 118.7(3) . .
C8 C9 C14 121.6(3) . .
C10 C9 C14 119.7(3) . .
C11 C10 C9 119.9(3) . .
C10 C11 C12 121.5(3) . .
C11 C12 C7 119.2(3) . .
C11 C12 C15 115.6(3) . .
C7 C12 C15 125.1(3) . .
O2 C13 O1 126.1(3) . .
O2 C13 C1 116.7(3) . .
O1 C13 C1 117.3(3) . .
O4 C14 O3 125.7(3) . .
O4 C14 C9 117.9(3) . .
O3 C14 C9 116.4(3) . .
O6 C15 O5 124.3(3) . .
O6 C15 C12 118.8(3) . .
O5 C15 C12 116.8(3) . .
N1 C16 C17 123.1(4) . .
C18 C17 C16 119.6(4) . .
C17 C18 C19 119.4(4) . .
C18 C19 C20 117.5(4) . .
C18 C19 C26 123.1(4) . .
C20 C19 C26 119.4(4) . .
N1 C20 C19 122.4(3) . .
N1 C20 C21 118.1(3) . .
C19 C20 C21 119.4(3) . .
N2 C21 C22 122.3(3) . .
N2 C21 C20 118.0(3) . .
C22 C21 C20 119.7(3) . .
C23 C22 C21 117.3(4) . .
C23 C22 C27 123.8(4) . .
C21 C22 C27 118.9(4) . .
C24 C23 C22 120.3(4) . .
C23 C24 C25 118.9(4) . .
N2 C25 C24 123.2(4) . .
C27 C26 C19 121.4(4) . .
C26 C27 C22 121.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O5 2.284(2) 1_565
Dy1 O1 2.325(2) .
Dy1 O2 2.330(2) 7
Dy1 O3 2.3318(19) 4
Dy1 O6 2.3571(19) 7_545
Dy1 O1W 2.430(2) .
Dy1 N1 2.554(3) .
Dy1 N2 2.575(3) .
O1 C13 1.255(4) .
O2 C13 1.252(3) .
O2 Dy1 2.330(2) 7
O3 C14 1.265(3) .
O3 Dy1 2.3318(19) 4_545
O4 C14 1.238(3) .
O5 C15 1.255(4) .
O5 Dy1 2.284(2) 1_545
O6 C15 1.247(3) .
O6 Dy1 2.3571(19) 7_545
N1 C16 1.317(4) .
N1 C20 1.355(4) .
N2 C25 1.313(4) .
N2 C21 1.365(4) .
C1 C2 1.380(5) .
C1 C6 1.387(4) .
C1 C13 1.502(4) .
C2 C3 1.382(5) .
C3 C4 1.383(5) .
C4 C5 1.389(5) .
C5 C6 1.374(4) .
C5 C7 1.510(4) .
C7 C8 1.390(4) .
C7 C12 1.410(4) .
C8 C9 1.387(4) .
C9 C10 1.392(4) .
C9 C14 1.504(4) .
C10 C11 1.375(4) .
C11 C12 1.394(4) .
C12 C15 1.507(4) .
C16 C17 1.392(5) .
C17 C18 1.351(6) .
C18 C19 1.396(6) .
C19 C20 1.406(5) .
C19 C26 1.421(6) .
C20 C21 1.429(5) .
C21 C22 1.407(5) .
C22 C23 1.392(6) .
C22 C27 1.437(6) .
C23 C24 1.351(6) .
C24 C25 1.405(5) .
C26 C27 1.337(6) .
