#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220291.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_7220291
loop_
_publ_author_name
'Yang, Liu'
'Qin, Chao'
'Song, Bai-Qiao'
'Li, Xiao'
'Wang, Chun-Gang'
'Su, Zhong-Min'
_publ_section_title
;
 Syntheses, structures, magnetic and luminescence properties of a series
 of coordination polymers constructed from 1,4-naphthalenedicarboxylate
 and N-donor ligands
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4517
_journal_paper_doi               10.1039/C5CE00539F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C72 H66 Co3 N8 O18'
_chemical_formula_weight         1508.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.221(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.481(5)
_cell_length_b                   15.415(5)
_cell_length_c                   15.994(5)
_cell_measurement_reflns_used    22335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.96
_cell_volume                     3363.1(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22335
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0439
_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)+(0.0563P)²+2.4652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                5648
_reflns_number_total             7313
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00539f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7220288--7220292.cif.'
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7220291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 -0.1406(2) 0.15571(16) -0.0684(2) 0.0261(6) Uani 1 1 d .
C2 C -0.16818(19) 0.23677(16) -0.1285(2) 0.0253(6) Uani 1 1 d .
C3 C -0.1410(2) 0.24114(18) -0.1982(2) 0.0322(6) Uani 1 1 d .
H3 H -0.0964 0.2011 -0.1990 0.039 Uiso 1 1 calc R
C4 C -0.1796(2) 0.30549(19) -0.2688(2) 0.0330(7) Uani 1 1 d .
H4 H -0.1606 0.3072 -0.3159 0.040 Uiso 1 1 calc R
C5 C -0.24482(19) 0.36568(17) -0.26925(19) 0.0254(6) Uani 1 1 d .
C6 C -0.26621(19) 0.36929(16) -0.1922(2) 0.0251(6) Uani 1 1 d .
C7 C -0.22794(19) 0.30361(17) -0.1207(2) 0.0261(6) Uani 1 1 d .
C8 C -0.2493(2) 0.3093(2) -0.0439(2) 0.0380(7) Uani 1 1 d .
H8 H -0.2249 0.2671 0.0032 0.046 Uiso 1 1 calc R
C9 C -0.3046(3) 0.3748(2) -0.0377(3) 0.0461(8) Uani 1 1 d .
H9 H -0.3181 0.3768 0.0131 0.055 Uiso 1 1 calc R
C10 C -0.3413(2) 0.4395(2) -0.1075(2) 0.0428(8) Uani 1 1 d .
H10 H -0.3784 0.4846 -0.1023 0.051 Uiso 1 1 calc R
C11 C -0.3232(2) 0.43701(18) -0.1826(2) 0.0332(6) Uani 1 1 d .
H11 H -0.3485 0.4803 -0.2285 0.040 Uiso 1 1 calc R
C12 C -0.1520(2) 0.1267(2) 0.1897(2) 0.0354(7) Uani 1 1 d .
C13 C -0.2632(2) 0.2394(2) 0.1905(2) 0.0383(7) Uani 1 1 d .
H13 H -0.2889 0.2403 0.1249 0.046 Uiso 1 1 calc R
C14 C -0.3039(2) 0.2933(2) 0.2333(2) 0.0411(7) Uani 1 1 d .
H14 H -0.3560 0.3296 0.1959 0.049 Uiso 1 1 calc R
C15 C -0.1863(2) 0.18558(19) 0.2434(2) 0.0317(6) Uani 1 1 d .
C16 C -0.1470(2) 0.18294(18) 0.3440(2) 0.0298(6) Uani 1 1 d .
C17 C -0.2680(2) 0.29303(18) 0.3295(2) 0.0331(7) Uani 1 1 d .
C18 C -0.1885(2) 0.23822(18) 0.3875(2) 0.0304(6) Uani 1 1 d .
C19 C -0.3130(2) 0.3560(2) 0.3699(3) 0.0401(8) Uani 1 1 d .
C20 C -0.0708(2) 0.1260(2) 0.4018(2) 0.0439(8) Uani 1 1 d .
H20 H -0.0435 0.0897 0.3741 0.053 Uiso 1 1 calc R
C21 C -0.0363(3) 0.1232(3) 0.4974(3) 0.0532(9) Uani 1 1 d .
H21 H 0.0138 0.0849 0.5341 0.064 Uiso 1 1 calc R
C22 C -0.0762(3) 0.1780(3) 0.5409(3) 0.0539(9) Uani 1 1 d .
H22 H -0.0522 0.1761 0.6062 0.065 Uiso 1 1 calc R
C23 C -0.1495(3) 0.2334(2) 0.4875(2) 0.0429(8) Uani 1 1 d .
H23 H -0.1750 0.2693 0.5172 0.051 Uiso 1 1 calc R
C24 C -0.29650(19) 0.42294(17) -0.3559(2) 0.0268(6) Uani 1 1 d .
C25 C -0.4439(2) -0.0176(2) -0.1161(2) 0.0388(7) Uani 1 1 d .
H25 H -0.4268 -0.0665 -0.1392 0.047 Uiso 1 1 calc R
C26 C -0.4356(3) 0.0972(2) -0.0395(3) 0.0518(9) Uani 1 1 d .
H26 H -0.4110 0.1442 0.0016 0.062 Uiso 1 1 calc R
C27 C -0.5316(3) 0.0788(3) -0.0938(3) 0.0577(10) Uani 1 1 d .
H27 H -0.5843 0.1105 -0.0971 0.069 Uiso 1 1 calc R
C28 C -0.6265(3) -0.0360(3) -0.2126(3) 0.0648(11) Uani 1 1 d .
H28A H -0.6765 -0.0310 -0.1925 0.078 Uiso 1 1 calc R
H28B H -0.6139 -0.0973 -0.2157 0.078 Uiso 1 1 calc R
C29 C -0.6643(3) 0.0028(4) -0.3092(4) 0.0964(19) Uani 1 1 d .
H29A H -0.7301 -0.0192 -0.3484 0.116 Uiso 1 1 calc R
H29B H -0.6697 0.0649 -0.3034 0.116 Uiso 1 1 calc R
C30 C -0.6071(4) -0.0121(5) -0.3611(5) 0.118(2) Uani 1 1 d .
H30A H -0.6154 0.0381 -0.4008 0.142 Uiso 1 1 calc R
H30B H -0.5382 -0.0153 -0.3148 0.142 Uiso 1 1 calc R
C31 C -0.6309(5) -0.0860(4) -0.4179(6) 0.128(3) Uani 1 1 d .
H31A H -0.7015 -0.0861 -0.4570 0.154 Uiso 1 1 calc R
H31B H -0.6147 -0.1357 -0.3759 0.154 Uiso 1 1 calc R
C32 C -0.5871(4) -0.1027(4) -0.4831(4) 0.0988(18) Uani 1 1 d .
H32A H -0.5856 -0.0482 -0.5127 0.119 Uiso 1 1 calc R
H32B H -0.5197 -0.1213 -0.4446 0.119 Uiso 1 1 calc R
C33 C -0.6331(6) -0.1624(7) -0.5528(6) 0.185(5) Uani 1 1 d .
H33A H -0.7021 -0.1470 -0.5865 0.222 Uiso 1 1 calc R
H33B H -0.6287 -0.2180 -0.5226 0.222 Uiso 1 1 calc R
C34 C -0.5497(3) -0.2423(3) -0.6272(3) 0.0582(11) Uani 1 1 d .
H34 H -0.5277 -0.2868 -0.5826 0.070 Uiso 1 1 calc R
C35 C -0.5814(4) -0.1639(4) -0.7490(4) 0.0892(18) Uani 1 1 d .
H35 H -0.5854 -0.1435 -0.8054 0.107 Uiso 1 1 calc R
C36 C -0.6190(4) -0.1272(3) -0.6987(5) 0.100(2) Uani 1 1 d .
H36 H -0.6541 -0.0755 -0.7139 0.120 Uiso 1 1 calc R
N1 N -0.37996(17) 0.03641(16) -0.05426(18) 0.0313(5) Uani 1 1 d .
N2 N -0.53656(19) 0.00590(18) -0.1422(2) 0.0426(7) Uani 1 1 d .
N3 N -0.5991(3) -0.1750(3) -0.6246(3) 0.0789(12) Uani 1 1 d .
N4 N -0.5352(2) -0.2384(2) -0.7012(3) 0.0577(9) Uani 1 1 d .
O1 O -0.25416(18) 0.40321(17) 0.4353(2) 0.0753(10) Uani 1 1 d .
O2 O -0.40367(17) 0.35820(17) 0.3347(2) 0.0601(8) Uani 1 1 d .
O3 O -0.21831(17) 0.08447(19) 0.12480(19) 0.0633(8) Uani 1 1 d .
O4 O -0.06315(16) 0.12265(16) 0.21179(17) 0.0485(6) Uani 1 1 d .
O5 O -0.20100(17) 0.12912(15) -0.0434(2) 0.0544(7) Uani 1 1 d .
O6 O -0.06052(14) 0.12093(12) -0.04970(15) 0.0309(4) Uani 1 1 d .
O7 O -0.06728(13) -0.00546(11) 0.08903(13) 0.0233(4) Uani 1 1 d .
H7A H -0.0376 0.0378 0.1386 0.028 Uiso 1 1 calc R
H7B H -0.0552 -0.0620 0.1191 0.028 Uiso 1 1 calc R
O8 O -0.38607(14) 0.43331(13) -0.38889(14) 0.0338(5) Uani 1 1 d .
O9 O -0.24447(17) 0.4533(2) -0.3878(2) 0.0720(10) Uani 1 1 d .
Co1 Co 0.0000 0.0000 0.0000 0.01673(12) Uani 1 2 d S
Co2 Co -0.22709(2) 0.01743(2) 0.01009(2) 0.02008(10) Uani 1 1 d .
H40 H -0.508(6) -0.289(5) -0.713(6) 0.20(4) Uiso 1 1 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'
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'
Co Co 0.3494 0.9721 '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'
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 C1 O6 126.3(2) . .
O5 C1 C2 116.6(2) . .
O6 C1 C2 117.1(2) . .
C3 C2 C7 119.8(2) . .
C3 C2 C1 117.2(2) . .
C7 C2 C1 122.7(2) . .
C2 C3 C4 120.7(3) . .
C5 C4 C3 121.1(3) . .
C4 C5 C6 119.7(2) . .
C4 C5 C24 118.0(2) . .
C6 C5 C24 122.2(2) . .
C5 C6 C11 122.3(2) . .
C5 C6 C7 119.2(2) . .
C11 C6 C7 118.5(2) . .
C8 C7 C6 118.1(2) . .
C8 C7 C2 123.1(2) . .
C6 C7 C2 118.7(2) . .
C9 C8 C7 121.5(3) . .
C8 C9 C10 120.2(3) . .
C11 C10 C9 120.7(3) . .
C10 C11 C6 121.0(3) . .
O3 C12 O4 125.0(3) . .
O3 C12 C15 114.6(3) . .
O4 C12 C15 120.4(3) . .
C15 C13 C14 121.2(3) . .
C17 C14 C13 120.7(3) . .
C13 C15 C16 119.8(3) . .
C13 C15 C12 116.8(3) . .
C16 C15 C12 123.2(3) . .
C20 C16 C15 122.4(3) . .
C20 C16 C18 118.8(3) . .
C15 C16 C18 118.8(3) . .
C14 C17 C18 120.2(3) . .
C14 C17 C19 117.1(3) . .
C18 C17 C19 122.5(3) . .
C17 C18 C23 122.9(3) . .
C17 C18 C16 119.2(3) . .
C23 C18 C16 117.8(3) . .
O2 C19 O1 125.8(3) . .
O2 C19 C17 118.4(3) . .
O1 C19 C17 115.7(3) . .
C21 C20 C16 121.2(3) . .
C20 C21 C22 120.3(3) . .
C23 C22 C21 120.0(3) . .
C22 C23 C18 121.8(3) . .
O9 C24 O8 126.5(3) . .
O9 C24 C5 115.8(2) . .
O8 C24 C5 117.7(2) . .
N1 C25 N2 112.1(3) . .
C27 C26 N1 109.7(3) . .
N2 C27 C26 106.9(3) . .
N2 C28 C29 112.5(4) . .
C30 C29 C28 118.0(5) . .
C31 C30 C29 116.4(6) . .
C30 C31 C32 121.5(5) . .
C33 C32 C31 116.7(5) . .
C32 C33 N3 118.9(6) . .
N3 C34 N4 110.4(4) . .
C36 C35 N4 106.3(5) . .
N3 C36 C35 109.2(5) . .
C25 N1 C26 104.7(3) . .
C25 N1 Co2 123.5(2) . .
C26 N1 Co2 131.6(2) . .
C25 N2 C27 106.6(3) . .
C25 N2 C28 127.5(3) . .
C27 N2 C28 125.9(3) . .
C36 N3 C34 108.1(5) . .
C36 N3 C33 127.7(6) . .
C34 N3 C33 123.9(6) . .
C34 N4 C35 105.9(4) . .
C19 O1 Co2 131.8(2) . 2_455
C12 O3 Co2 133.5(2) . .
C1 O5 Co2 137.47(19) . .
C1 O6 Co1 134.09(17) . .
Co1 O7 Co2 112.43(8) . .
C24 O8 Co1 138.63(17) . 2_454
C24 O9 Co2 133.8(2) . 2_454
O6 Co1 O6 180.00 3 .
O6 Co1 O8 86.00(8) 3 2_444
O6 Co1 O8 94.00(8) . 2_444
O6 Co1 O8 94.00(8) 3 4_666
O6 Co1 O8 86.00(8) . 4_666
O8 Co1 O8 180.00 2_444 4_666
O6 Co1 O7 89.04(7) 3 .
O6 Co1 O7 90.96(7) . .
O8 Co1 O7 93.80(8) 2_444 .
O8 Co1 O7 86.20(8) 4_666 .
O6 Co1 O7 90.96(7) 3 3
O6 Co1 O7 89.04(7) . 3
O8 Co1 O7 86.20(8) 2_444 3
O8 Co1 O7 93.80(8) 4_666 3
O7 Co1 O7 180.00 . 3
O9 Co2 O1 88.99(15) 2_444 2_445
O9 Co2 O5 90.12(13) 2_444 .
O1 Co2 O5 176.81(10) 2_445 .
O9 Co2 O3 172.37(10) 2_444 .
O1 Co2 O3 90.86(14) 2_445 .
O5 Co2 O3 90.43(12) . .
O9 Co2 N1 85.17(9) 2_444 .
O1 Co2 N1 88.55(10) 2_445 .
O5 Co2 N1 94.42(9) . .
O3 Co2 N1 87.20(10) . .
O9 Co2 O7 98.38(8) 2_444 .
O1 Co2 O7 88.01(8) 2_445 .
O5 Co2 O7 89.09(8) . .
O3 Co2 O7 89.24(8) . .
N1 Co2 O7 175.01(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.246(3) .
C1 O6 1.251(3) .
C1 C2 1.510(3) .
C2 C3 1.367(4) .
C2 C7 1.429(4) .
C3 C4 1.406(4) .
C4 C5 1.368(4) .
C5 C6 1.420(4) .
C5 C24 1.514(4) .
C6 C11 1.421(4) .
C6 C7 1.429(4) .
C7 C8 1.417(4) .
C8 C9 1.358(4) .
C9 C10 1.401(5) .
C10 C11 1.356(4) .
C12 O3 1.244(4) .
C12 O4 1.250(4) .
C12 C15 1.508(4) .
C13 C15 1.366(4) .
C13 C14 1.402(4) .
C14 C17 1.366(4) .
C15 C16 1.426(4) .
C16 C20 1.409(4) .
C16 C18 1.430(4) .
C17 C18 1.417(4) .
C17 C19 1.507(4) .
C18 C23 1.420(4) .
C19 O2 1.241(4) .
C19 O1 1.246(4) .
C20 C21 1.361(5) .
C21 C22 1.409(5) .
C22 C23 1.352(5) .
C24 O9 1.231(3) .
C24 O8 1.239(3) .
C25 N1 1.314(4) .
C25 N2 1.341(4) .
C26 C27 1.350(5) .
C26 N1 1.366(4) .
C27 N2 1.347(5) .
C28 N2 1.464(5) .
C28 C29 1.495(7) .
C29 C30 1.490(8) .
C30 C31 1.394(8) .
C31 C32 1.511(8) .
C32 C33 1.359(8) .
C33 N3 1.485(8) .
C34 N3 1.301(5) .
C34 N4 1.306(5) .
C35 C36 1.322(8) .
C35 N4 1.378(6) .
C36 N3 1.303(7) .
N1 Co2 2.108(2) .
O1 Co2 2.046(2) 2_455
O3 Co2 2.053(2) .
O5 Co2 2.046(2) .
O6 Co1 2.0689(18) .
O7 Co1 2.1265(18) .
O7 Co2 2.2103(19) .
O8 Co1 2.0884(19) 2_454
O9 Co2 2.046(2) 2_454
Co1 O6 2.0689(18) 3
Co1 O8 2.0884(19) 2_444
Co1 O8 2.0885(19) 4_666
Co1 O7 2.1265(18) 3
Co2 O9 2.046(2) 2_444
Co2 O1 2.046(2) 2_445
