#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510183.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_4510183
loop_
_publ_author_name
'Biswas, Soumava'
'Jena, Himanshu Sekhar'
'Goswami, Soumyabrata'
'Sanda, Suresh'
'Konar, Sanjit'
_publ_section_title
;
 Synthesis and Characterization of Two Lanthanide (Gd3+and Dy3+)-Based
 Three-Dimensional Metal Organic Frameworks with Squashed
 Metallomacrocycle Type Building Blocks and Their Magnetic, Sorption, and
 Fluorescence Properties Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1287
_journal_paper_doi               10.1021/cg401804e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C75 H60 Dy2 N2 O22, (C3 H7 N O)'
_chemical_formula_sum            'C78 H67 Dy2 N3 O23'
_chemical_formula_weight         1739.37
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.13(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.28(3)
_cell_length_b                   14.735(13)
_cell_length_c                   28.51(5)
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      4.95
_cell_volume                     11365(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13415
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             3312.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         13215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.4919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                9604
_reflns_number_total             13215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401804e_si_003.cif
_cod_data_source_block           Dy-Pam
_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/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        11365(24)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510183
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 0.231937(14) 0.88217(3) 0.512459(14) 0.02509(14) Uani 1 1 d .
C26 C 0.1912(3) 0.9713(7) 0.6278(4) 0.0312(19) Uani 1 1 d .
C27 C 0.2266(3) 0.9602(7) 0.6844(4) 0.034(2) Uani 1 1 d .
C29 C 0.1680(4) 1.0184(7) 0.7077(4) 0.038(2) Uani 1 1 d .
C35 C 0.1456(4) 1.0041(7) 0.6130(4) 0.039(2) Uani 1 1 d .
H35 H 0.1228 1.0120 0.5763 0.047 Uiso 1 1 calc R
C28 C 0.2161(4) 0.9880(7) 0.7238(4) 0.035(2) Uani 1 1 d .
C34 C 0.1318(4) 1.0261(8) 0.6513(4) 0.042(2) Uani 1 1 d .
C30 C 0.1522(5) 1.0404(9) 0.7458(5) 0.052(3) Uani 1 1 d .
H30 H 0.1742 1.0344 0.7828 0.063 Uiso 1 1 calc R
C31 C 0.1050(5) 1.0701(11) 0.7279(6) 0.069(4) Uani 1 1 d .
H31 H 0.0959 1.0857 0.7533 0.083 Uiso 1 1 calc R
C32 C 0.0703(5) 1.0777(12) 0.6732(6) 0.074(5) Uani 1 1 d .
H32 H 0.0384 1.0976 0.6623 0.088 Uiso 1 1 calc R
O7 O 0.2709(3) 0.9231(6) 0.6996(3) 0.0445(18) Uani 1 1 d .
H7 H 0.2696 0.8959 0.6738 0.067 Uiso 1 1 calc R
C3 C 0.0825(3) 0.7926(6) 0.3297(3) 0.0290(18) Uani 1 1 d .
C12 C 0.0000 0.8283(10) 0.2500 0.037(3) Uani 1 2 d S
H12A H -0.0001 0.8673 0.2774 0.044 Uiso 0.50 1 calc PR
H12B H 0.0001 0.8673 0.2226 0.044 Uiso 0.50 1 calc PR
C1 C 0.1647(3) 0.7623(7) 0.4141(3) 0.0295(19) Uani 1 1 d .
C5 C 0.0567(3) 0.7068(8) 0.2481(4) 0.037(2) Uani 1 1 d .
C4 C 0.0474(3) 0.7736(7) 0.2763(3) 0.0292(19) Uani 1 1 d .
C2 C 0.1264(3) 0.7400(6) 0.3571(3) 0.0278(18) Uani 1 1 d .
C11 C 0.1339(3) 0.6705(8) 0.3316(4) 0.044(3) Uani 1 1 d .
H11 H 0.1616 0.6338 0.3505 0.053 Uiso 1 1 calc R
C10 C 0.0998(4) 0.6523(9) 0.2760(4) 0.049(3) Uani 1 1 d .
C6 C 0.0254(4) 0.6902(10) 0.1919(4) 0.054(3) Uani 1 1 d .
H6 H -0.0026 0.7258 0.1723 0.065 Uiso 1 1 calc R
C7 C 0.0355(5) 0.6234(13) 0.1661(5) 0.083(6) Uani 1 1 d .
H7A H 0.0148 0.6148 0.1291 0.100 Uiso 1 1 calc R
C8 C 0.0776(5) 0.5660(16) 0.1954(7) 0.114(9) Uani 1 1 d .
H8 H 0.0834 0.5185 0.1779 0.137 Uiso 1 1 calc R
O1 O 0.0733(3) 0.8607(6) 0.3549(3) 0.051(2) Uani 1 1 d .
H1 H 0.0996 0.8821 0.3786 0.076 Uiso 1 1 calc R
C17 C 0.3030(4) 0.8711(7) 0.3019(4) 0.037(2) Uani 1 1 d .
C18 C 0.3143(5) 0.8864(9) 0.2602(4) 0.049(3) Uani 1 1 d .
H18 H 0.3040 0.9396 0.2399 0.059 Uiso 1 1 calc R
C20 C 0.3562(6) 0.7435(10) 0.2778(6) 0.067(4) Uani 1 1 d .
H20 H 0.3730 0.7008 0.2690 0.081 Uiso 1 1 calc R
C22 C 0.3206(4) 0.7896(8) 0.3316(4) 0.039(2) Uani 1 1 d .
C21 C 0.3473(5) 0.7270(9) 0.3189(5) 0.057(3) Uani 1 1 d .
H21 H 0.3589 0.6737 0.3389 0.069 Uiso 1 1 calc R
C19 C 0.3409(5) 0.8216(10) 0.2497(5) 0.065(4) Uani 1 1 d .
H19 H 0.3483 0.8327 0.2224 0.078 Uiso 1 1 calc R
C14 C 0.2882(3) 0.8347(7) 0.3893(3) 0.0295(19) Uani 1 1 d .
C15 C 0.2698(4) 0.9155(7) 0.3587(3) 0.0319(19) Uani 1 1 d .
C16 C 0.2753(4) 0.9334(7) 0.3141(4) 0.034(2) Uani 1 1 d .
C23 C 0.3127(4) 0.7737(7) 0.3754(4) 0.035(2) Uani 1 1 d .
H23 H 0.3245 0.7204 0.3953 0.042 Uiso 1 1 calc R
O2 O 0.1591(2) 0.8350(5) 0.4341(2) 0.0352(15) Uani 1 1 d .
O3 O 0.2453(3) 0.9775(5) 0.3718(3) 0.0401(17) Uani 1 1 d .
H3 H 0.2384 0.9551 0.3935 0.060 Uiso 1 1 calc R
C24 C 0.2549(4) 1.0217(7) 0.2826(3) 0.035(2) Uani 1 1 d .
H24A H 0.2411 1.0571 0.3005 0.042 Uiso 1 1 calc R
H24B H 0.2823 1.0561 0.2847 0.042 Uiso 1 1 calc R
C13 C 0.2811(3) 0.8140(6) 0.4361(3) 0.0280(18) Uani 1 1 d .
C25 C 0.2053(3) 0.9493(6) 0.5866(3) 0.0305(19) Uani 1 1 d .
O5 O 0.2488(2) 0.9218(6) 0.6017(3) 0.0414(17) Uani 1 1 d .
O6 O 0.1738(3) 0.9536(5) 0.5365(3) 0.0410(17) Uani 1 1 d .
O4 O 0.2594(2) 0.8717(5) 0.4491(2) 0.0323(14) Uani 1 1 d .
O11 O 0.2964(3) 0.9894(6) 0.5462(3) 0.058(2) Uani 1 1 d .
O9 O 0.2031(2) 0.7607(5) 0.5406(2) 0.0323(14) Uani 1 1 d .
O8 O 0.2992(2) 0.7887(5) 0.5612(2) 0.0373(16) Uani 1 1 d .
C33 C 0.0831(5) 1.0559(10) 0.6361(5) 0.066(4) Uani 1 1 d .
H33 H 0.0596 1.0603 0.5994 0.079 Uiso 1 1 calc R
C36 C 0.1940(9) 1.0859(15) 0.4664(10) 0.124(8) Uani 1 1 d .
H36 H 0.1956 1.0938 0.4997 0.149 Uiso 1 1 calc R
C38 C 0.1800(18) 1.150(3) 0.3833(14) 0.30(3) Uani 1 1 d .
H38A H 0.1704 1.0889 0.3706 0.456 Uiso 1 1 calc R
H38B H 0.2108 1.1637 0.3852 0.456 Uiso 1 1 calc R
H38C H 0.1550 1.1912 0.3587 0.456 Uiso 1 1 calc R
N1 N 0.1856(13) 1.1592(16) 0.4369(12) 0.199(13) Uani 1 1 d .
O10 O 0.1997(3) 1.0118(5) 0.4558(3) 0.053(2) Uani 1 1 d .
C9 C 0.1085(5) 0.5810(13) 0.2479(6) 0.088(6) Uani 1 1 d .
H9 H 0.1362 0.5443 0.2667 0.105 Uiso 1 1 calc R
C37 C 0.1786(19) 1.2515(18) 0.466(2) 0.36(4) Uani 1 1 d .
H37A H 0.1985 1.2461 0.5045 0.535 Uiso 1 1 calc R
H37B H 0.1445 1.2579 0.4556 0.535 Uiso 1 1 calc R
H37C H 0.1889 1.3038 0.4540 0.535 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'
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
O8 Dy1 O9 74.1(2) . .
O8 Dy1 O11 79.6(3) . .
O9 Dy1 O11 141.1(3) . .
O8 Dy1 O2 123.4(3) . .
O9 Dy1 O2 75.0(2) . .
O11 Dy1 O2 143.9(3) . .
O8 Dy1 O4 81.4(2) . .
O9 Dy1 O4 124.6(2) . .
O11 Dy1 O4 77.9(3) . .
O2 Dy1 O4 78.8(2) . .
O8 Dy1 O10 146.9(3) . .
O9 Dy1 O10 138.5(3) . .
O11 Dy1 O10 73.9(3) . .
O2 Dy1 O10 73.4(3) . .
O4 Dy1 O10 74.1(3) . .
O8 Dy1 O5 81.8(2) . .
O9 Dy1 O5 74.8(3) . .
O11 Dy1 O5 73.5(3) . .
O2 Dy1 O5 132.2(2) . .
O4 Dy1 O5 148.9(2) . .
O10 Dy1 O5 108.5(3) . .
O8 Dy1 O6 131.4(2) . .
O9 Dy1 O6 76.5(2) . .
O11 Dy1 O6 101.5(3) . .
O2 Dy1 O6 83.9(2) . .
O4 Dy1 O6 147.0(2) . .
O10 Dy1 O6 74.1(3) . .
O5 Dy1 O6 53.4(2) . .
O8 Dy1 C25 106.4(3) . .
O9 Dy1 C25 72.4(3) . .
O11 Dy1 C25 88.5(3) . .
O2 Dy1 C25 107.8(3) . .
O4 Dy1 C25 163.0(3) . .
O10 Dy1 C25 92.5(3) . .
O5 Dy1 C25 26.8(2) . .
O6 Dy1 C25 26.7(2) . .
C35 C26 C27 119.1(8) . .
C35 C26 C25 120.9(8) . .
C27 C26 C25 119.9(8) . .
O7 C27 C28 119.1(8) . .
O7 C27 C26 119.8(7) . .
C28 C27 C26 121.1(8) . .
C28 C29 C34 120.3(8) . .
C28 C29 C30 122.7(10) . .
C34 C29 C30 117.0(9) . .
C26 C35 C34 121.8(9) . .
C27 C28 C29 118.7(9) . .
C27 C28 C24 119.3(9) . 6_576
C29 C28 C24 121.9(8) . 6_576
C35 C34 C29 118.7(9) . .
C35 C34 C33 122.2(10) . .
C29 C34 C33 119.1(9) . .
C31 C30 C29 120.3(11) . .
C32 C31 C30 122.3(11) . .
C33 C32 C31 119.4(12) . .
O1 C3 C4 118.2(8) . .
O1 C3 C2 121.3(8) . .
C4 C3 C2 120.4(8) . .
C4 C12 C4 115.8(12) 2 .
O8 C1 O2 123.2(8) 7_566 .
O8 C1 C2 119.3(9) 7_566 .
O2 C1 C2 117.4(8) . .
C4 C5 C6 123.3(10) . .
C4 C5 C10 119.3(8) . .
C6 C5 C10 117.3(10) . .
C5 C4 C3 119.9(8) . .
C5 C4 C12 121.8(7) . .
C3 C4 C12 118.3(8) . .
C11 C2 C3 120.1(8) . .
C11 C2 C1 119.6(8) . .
C3 C2 C1 120.3(8) . .
C2 C11 C10 120.6(10) . .
C11 C10 C5 119.3(10) . .
C11 C10 C9 121.1(11) . .
C5 C10 C9 119.7(10) . .
C7 C6 C5 121.4(12) . .
C6 C7 C8 120.6(12) . .
C9 C8 C7 119.7(13) . .
C16 C17 C22 120.5(8) . .
C16 C17 C18 122.8(10) . .
C22 C17 C18 116.7(9) . .
C19 C18 C17 119.8(11) . .
C19 C20 C21 120.1(12) . .
C21 C22 C23 120.7(10) . .
C21 C22 C17 120.5(9) . .
C23 C22 C17 118.8(9) . .
C20 C21 C22 120.7(12) . .
C20 C19 C18 122.1(10) . .
C23 C14 C15 119.4(8) . .
C23 C14 C13 118.9(8) . .
C15 C14 C13 121.7(8) . .
O3 C15 C16 118.0(8) . .
O3 C15 C14 120.5(7) . .
C16 C15 C14 121.5(9) . .
C15 C16 C17 118.2(9) . .
C15 C16 C24 119.4(9) . .
C17 C16 C24 122.3(8) . .
C14 C23 C22 121.5(9) . .
C1 O2 Dy1 113.0(5) . .
C28 C24 C16 116.1(9) 6_575 .
O4 C13 O9 124.6(8) . 7_566
O4 C13 C14 118.2(8) . .
O9 C13 C14 117.3(8) 7_566 .
O6 C25 O5 119.4(8) . .
O6 C25 C26 120.9(8) . .
O5 C25 C26 119.7(8) . .
O6 C25 Dy1 61.6(5) . .
O5 C25 Dy1 58.0(4) . .
C26 C25 Dy1 172.0(7) . .
C25 O5 Dy1 95.2(5) . .
C25 O6 Dy1 91.6(5) . .
C13 O4 Dy1 136.8(6) . .
C13 O9 Dy1 137.9(6) 7_566 .
C1 O8 Dy1 178.1(6) 7_566 .
C32 C33 C34 121.9(12) . .
O10 C36 N1 127(3) . .
C36 N1 C38 118(3) . .
C36 N1 C37 113(3) . .
C38 N1 C37 128(3) . .
C36 O10 Dy1 129.9(13) . .
C8 C9 C10 121.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O8 2.305(7) .
Dy1 O9 2.321(7) .
Dy1 O11 2.354(8) .
Dy1 O2 2.356(6) .
Dy1 O4 2.363(6) .
Dy1 O10 2.375(8) .
Dy1 O5 2.396(7) .
Dy1 O6 2.476(7) .
Dy1 C25 2.813(9) .
C26 C35 1.359(13) .
C26 C27 1.435(13) .
C26 C25 1.482(11) .
C27 O7 1.342(11) .
C27 C28 1.382(12) .
C29 C28 1.407(14) .
C29 C34 1.432(14) .
C29 C30 1.438(13) .
C35 C34 1.398(13) .
C28 C24 1.504(13) 6_576
C34 C33 1.427(15) .
C30 C31 1.371(17) .
C31 C32 1.386(19) .
C32 C33 1.347(17) .
C3 O1 1.346(12) .
C3 C4 1.388(11) .
C3 C2 1.421(12) .
C12 C4 1.515(12) 2
C12 C4 1.515(12) .
C1 O8 1.240(11) 7_566
C1 O2 1.267(12) .
C1 C2 1.493(12) .
C5 C4 1.391(14) .
C5 C6 1.418(13) .
C5 C10 1.421(15) .
C2 C11 1.343(14) .
C11 C10 1.422(14) .
C10 C9 1.428(17) .
C6 C7 1.356(18) .
C7 C8 1.43(2) .
C8 C9 1.33(2) .
C17 C16 1.418(14) .
C17 C22 1.412(15) .
C17 C18 1.420(12) .
C18 C19 1.396(17) .
C20 C19 1.344(19) .
C20 C21 1.357(15) .
C22 C21 1.406(15) .
C22 C23 1.410(12) .
C14 C23 1.363(13) .
C14 C15 1.417(13) .
C14 C13 1.491(11) .
C15 O3 1.358(11) .
C15 C16 1.393(11) .
C16 C24 1.527(14) .
C24 C28 1.504(13) 6_575
C13 O4 1.254(11) .
C13 O9 1.252(11) 7_566
C25 O6 1.266(11) .
C25 O5 1.272(11) .
O9 C13 1.252(11) 7_566
O8 C1 1.240(11) 7_566
C36 O10 1.17(2) .
C36 N1 1.31(3) .
C38 N1 1.45(3) .
N1 C37 1.66(4) .
