#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/02/4510226.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_4510226
loop_
_publ_author_name
'Zhang, Jian'
'Zheng, Bing'
'Zhao, Tingting'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Topological Diversities and Luminescent Properties of Lanthanide
 Metal--Organic Frameworks Based on a Tetracarboxylate Ligand
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2394
_journal_paper_doi               10.1021/cg500114k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C30 H35.50 N6.50 O20 Yb2'
_chemical_formula_sum            'C30 H35.5 N6.5 O20 Yb2'
_chemical_formula_weight         1153.23
_chemical_melting_point          ?
_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                 118.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.918(6)
_cell_length_b                   9.2881(19)
_cell_length_c                   21.422(4)
_cell_measurement_reflns_used    4303
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.10
_cell_volume                     4901(2)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_T_max  0.4216
_exptl_absorpt_correction_T_min  0.3941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0404
_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)+(0.0528P)²+47.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3686
_reflns_number_total             4303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500114k_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510223--4510227.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4901.4(21)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C30 H35.50 N6.50 O20 Yb2'
_cod_database_code               4510226
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
Yb1 Yb 0.421626(11) 0.07453(3) 0.375130(14) 0.02768(13) Uani 1 1 d .
O1 O 0.4369(2) 0.1204(6) 0.4854(2) 0.0364(12) Uani 1 1 d .
O2 O 0.4953(2) 0.0107(7) 0.5841(3) 0.0464(14) Uani 1 1 d .
O3 O 0.3776(3) 0.0609(8) 0.7723(3) 0.081(3) Uani 1 1 d .
O4 O 0.4352(2) -0.0953(6) 0.7726(3) 0.0441(14) Uani 1 1 d .
O5 O 0.3540(2) 0.2385(8) 0.3254(4) 0.0684(19) Uani 1 1 d .
O6 O 0.4663(2) 0.2891(6) 0.3943(3) 0.0505(14) Uani 1 1 d .
O7 O 0.4123(3) -0.1623(7) 0.4146(4) 0.076(2) Uani 1 1 d .
O8 O 0.3413(3) -0.0267(9) 0.3751(4) 0.0647(18) Uani 1 1 d .
O9 O 0.3367(6) -0.2520(15) 0.3983(7) 0.163(5) Uani 1 1 d U
N1 N 0.3098(4) 0.4390(9) 0.2720(6) 0.083(3) Uani 1 1 d .
N2 N 0.5287(4) 0.4628(9) 0.4377(6) 0.087(3) Uani 1 1 d .
N3 N 0.3616(5) -0.1435(14) 0.3949(6) 0.092(4) Uani 1 1 d .
C1 C 0.3245(3) 0.1634(12) 0.5598(4) 0.058(3) Uani 1 1 d .
C2 C 0.3607(3) 0.1428(10) 0.5331(4) 0.0426(19) Uani 1 1 d .
H2 H 0.3510 0.1715 0.4871 0.100 Uiso 1 1 calc .
C3 C 0.4108(3) 0.0803(8) 0.5740(3) 0.0304(15) Uani 1 1 d .
C4 C 0.4245(3) 0.0308(8) 0.6425(3) 0.0314(16) Uani 1 1 d .
H4 H 0.4576 -0.0147 0.6697 0.100 Uiso 1 1 calc .
C5 C 0.3885(3) 0.0502(9) 0.6688(4) 0.0385(18) Uani 1 1 d .
C6 C 0.3392(3) 0.1161(12) 0.6290(4) 0.061(3) Uani 1 1 d .
H6 H 0.3155 0.1296 0.6479 0.100 Uiso 1 1 calc .
C7 C 0.2722(4) 0.2260(13) 0.5173(4) 0.068(3) Uani 1 1 d .
C8 C 0.4508(3) 0.0688(7) 0.5457(3) 0.0289(15) Uani 1 1 d .
C9 C 0.4014(3) 0.0016(10) 0.7422(4) 0.0419(19) Uani 1 1 d .
C10 C 0.3464(4) 0.3397(13) 0.2865(6) 0.078(3) Uani 1 1 d .
H10 H 0.3686 0.3474 0.2652 0.100 Uiso 1 1 calc .
C11 C 0.3039(8) 0.5567(19) 0.2241(10) 0.135(6) Uani 1 1 d U
H11A H 0.2743 0.6175 0.2187 0.100 Uiso 1 1 calc .
H11B H 0.2966 0.5184 0.1788 0.100 Uiso 1 1 calc .
H11C H 0.3368 0.6119 0.2432 0.100 Uiso 1 1 calc .
C12 C 0.2747(6) 0.4385(14) 0.3029(8) 0.098(4) Uani 1 1 d U
H12A H 0.2495 0.5171 0.2842 0.100 Uiso 1 1 calc .
H12B H 0.2957 0.4488 0.3532 0.100 Uiso 1 1 calc .
H12C H 0.2551 0.3492 0.2921 0.100 Uiso 1 1 calc .
C13 C 0.5124(5) 0.3299(11) 0.4279(6) 0.071(3) Uani 1 1 d .
H13 H 0.5389 0.2595 0.4490 0.100 Uiso 1 1 calc .
C14 C 0.5843(8) 0.512(2) 0.4826(10) 0.143(6) Uani 1 1 d U
H14A H 0.5853 0.6151 0.4828 0.100 Uiso 1 1 calc .
H14B H 0.6075 0.4751 0.4645 0.100 Uiso 1 1 calc .
H14C H 0.5966 0.4773 0.5299 0.100 Uiso 1 1 calc .
C15 C 0.4904(7) 0.5799(18) 0.4105(10) 0.125(6) Uani 1 1 d U
H15A H 0.5096 0.6698 0.4233 0.100 Uiso 1 1 calc .
H15B H 0.4659 0.5750 0.4301 0.100 Uiso 1 1 calc .
H15C H 0.4703 0.5729 0.3599 0.100 Uiso 1 1 calc .
N4 N 0.0000 -0.001(6) 0.2500 0.171(6) Uani 0.50 2 d SPU
O10 O 0.0000 0.164(5) 0.2500 0.171(6) Uani 0.50 2 d SPU
O11 O 0.0568(13) -0.076(3) 0.2873(16) 0.171(6) Uani 0.50 1 d PU
O1W O 0.2500 0.7500 0.5000 0.171(6) Uani 0.50 2 d SPU
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'
Yb Yb -0.3850 5.5486 '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
O2 Yb1 O1 90.45(19) 5_656 .
O2 Yb1 O5 156.4(2) 5_656 .
O1 Yb1 O5 94.1(2) . .
O2 Yb1 O6 81.9(2) 5_656 .
O1 Yb1 O6 80.04(19) . .
O5 Yb1 O6 76.2(2) . .
O2 Yb1 O3 99.8(3) 5_656 6
O1 Yb1 O3 149.1(2) . 6
O5 Yb1 O3 88.0(3) . 6
O6 Yb1 O3 130.1(2) . 6
O2 Yb1 O4 78.58(19) 5_656 6
O1 Yb1 O4 156.33(19) . 6
O5 Yb1 O4 88.3(2) . 6
O6 Yb1 O4 77.70(18) . 6
O3 Yb1 O4 54.44(19) 6 6
O2 Yb1 O7 78.5(3) 5_656 .
O1 Yb1 O7 78.6(2) . .
O5 Yb1 O7 125.0(3) . .
O6 Yb1 O7 150.7(2) . .
O3 Yb1 O7 75.1(3) 6 .
O4 Yb1 O7 118.8(2) 6 .
O2 Yb1 O8 131.3(3) 5_656 .
O1 Yb1 O8 78.0(2) . .
O5 Yb1 O8 72.2(3) . .
O6 Yb1 O8 139.7(2) . .
O3 Yb1 O8 73.4(2) 6 .
O4 Yb1 O8 124.9(2) 6 .
O7 Yb1 O8 52.9(3) . .
O2 Yb1 C9 89.0(2) 5_656 6
O1 Yb1 C9 175.8(2) . 6
O5 Yb1 C9 88.0(3) . 6
O6 Yb1 C9 104.0(2) . 6
O3 Yb1 C9 27.3(2) 6 6
O4 Yb1 C9 27.2(2) 6 6
O7 Yb1 C9 97.2(3) . 6
O8 Yb1 C9 99.3(2) . 6
O2 Yb1 N3 106.0(4) 5_656 .
O1 Yb1 N3 78.9(3) . .
O5 Yb1 N3 97.6(4) . .
O6 Yb1 N3 157.5(3) . .
O3 Yb1 N3 70.3(3) 6 .
O4 Yb1 N3 124.2(2) 6 .
O7 Yb1 N3 27.4(3) . .
O8 Yb1 N3 25.6(3) . .
C9 Yb1 N3 97.3(3) 6 .
C8 O1 Yb1 145.9(5) . .
C8 O2 Yb1 162.5(5) . 5_656
C9 O3 Yb1 94.4(5) . 6_556
C9 O4 Yb1 90.7(4) . 6_556
C10 O5 Yb1 133.2(7) . .
C13 O6 Yb1 136.3(6) . .
N3 O7 Yb1 92.6(6) . .
N3 O8 Yb1 93.8(6) . .
C10 N1 C12 121.6(11) . .
C10 N1 C11 121.1(13) . .
C12 N1 C11 117.3(12) . .
C13 N2 C15 121.0(12) . .
C13 N2 C14 125.8(13) . .
C15 N2 C14 112.8(12) . .
O8 N3 O9 124.4(13) . .
O8 N3 O7 120.1(8) . .
O9 N3 O7 115.5(14) . .
O8 N3 Yb1 60.6(5) . .
O9 N3 Yb1 171.7(11) . .
O7 N3 Yb1 60.0(5) . .
C2 C1 C6 118.9(7) . .
C2 C1 C7 121.1(7) . .
C6 C1 C7 120.0(7) . .
C3 C2 C1 120.8(6) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 119.8(6) . .
C2 C3 C8 119.7(6) . .
C4 C3 C8 120.5(6) . .
C5 C4 C3 119.4(6) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 121.1(6) . .
C6 C5 C9 117.1(7) . .
C4 C5 C9 121.8(6) . .
C5 C6 C1 120.1(7) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C7 C7 C1 177.6(16) 7_556 .
O2 C8 O1 125.1(6) . .
O2 C8 C3 117.6(6) . .
O1 C8 C3 117.4(6) . .
O4 C9 O3 120.4(7) . .
O4 C9 C5 120.8(7) . .
O3 C9 C5 118.9(7) . .
O4 C9 Yb1 62.1(4) . 6_556
O3 C9 Yb1 58.3(4) . 6_556
C5 C9 Yb1 177.1(6) . 6_556
O5 C10 N1 125.4(11) . .
O5 C10 H10 117.3 . .
N1 C10 H10 117.3 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O6 C13 N2 126.3(10) . .
O6 C13 H13 116.9 . .
N2 C13 H13 116.9 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O10 N4 O11 117(2) . 2
O10 N4 O11 117(2) . .
O11 N4 O11 127(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.206(5) 5_656
Yb1 O1 2.234(4) .
Yb1 O5 2.265(6) .
Yb1 O6 2.283(6) .
Yb1 O3 2.323(6) 6
Yb1 O4 2.406(5) 6
Yb1 O7 2.414(7) .
Yb1 O8 2.431(7) .
Yb1 C9 2.722(7) 6
Yb1 N3 2.785(9) .
O1 C8 1.256(8) .
O2 C8 1.244(8) .
O2 Yb1 2.206(5) 5_656
O3 C9 1.251(10) .
O3 Yb1 2.323(6) 6_556
O4 C9 1.243(9) .
O4 Yb1 2.406(5) 6_556
O5 C10 1.207(12) .
O6 C13 1.203(12) .
O7 N3 1.284(13) .
O8 N3 1.205(14) .
O9 N3 1.246(14) .
N1 C10 1.301(13) .
N1 C12 1.417(18) .
N1 C11 1.454(19) .
N2 C13 1.298(13) .
N2 C15 1.441(18) .
N2 C14 1.46(2) .
C1 C2 1.388(10) .
C1 C6 1.410(11) .
C1 C7 1.432(10) .
C2 C3 1.382(9) .
C2 H2 0.9300 .
C3 C4 1.407(9) .
C3 C8 1.505(9) .
C4 C5 1.376(10) .
C4 H4 0.9300 .
C5 C6 1.376(11) .
C5 C9 1.509(9) .
C6 H6 0.9300 .
C7 C7 1.191(16) 7_556
C9 Yb1 2.722(7) 6_556
C10 H10 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
N4 O10 1.53(6) .
N4 O11 1.57(4) 2
N4 O11 1.57(4) .
