#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508449.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_4508449
loop_
_publ_author_name
'Gomez, Germ E.'
'Bernini, Mar C.'
'Brusau, Elena V.'
'Narda, Griselda E.'
'Massad, Walter A.'
'Labrador, Ana'
_publ_section_title
;
 Two Sets of Metal Organic Frameworks along the Lanthanide Series
 Constructed by 2,3-Dimethylsuccinate: Structures, Topologies, and Strong
 Emission without Ligand Sensitization
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5249
_journal_paper_doi               10.1021/cg401006d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H26 O14 Sm2'
_chemical_formula_weight         767.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.50(3)
_cell_angle_beta                 93.64(3)
_cell_angle_gamma                90.02(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2220(16)
_cell_length_b                   12.342(3)
_cell_length_c                   12.768(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1146.3(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_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_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'ESRF-CRG BM16'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7378
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5203
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.489
_refine_diff_density_min         -5.795
_refine_diff_density_rms         0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1723P)²+17.4540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                4569
_reflns_number_total             5203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401006d_si_004.cif
_cod_data_source_block           Smdms_compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1146.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
H13 H 0.401(14) 0.513(10) -0.062(9) 0.02(2) Uiso 1 1 d .
O7 O 0.0397(11) 0.4879(11) -0.1706(9) 0.057(3) Uani 1 1 d U
O8 O 0.2463(11) 0.3820(9) -0.2573(8) 0.046(2) Uani 1 1 d U
C10 C 0.1857(15) 0.4615(14) -0.1649(12) 0.048(3) Uani 1 1 d U
C9 C 0.2768(17) 0.4977(15) -0.0430(13) 0.051(3) Uani 1 1 d U
O3 O 0.7361(11) 1.2158(8) 0.4992(8) 0.0378(18) Uani 1 1 d U
O4 O 0.5052(9) 1.1176(8) 0.4111(8) 0.0368(18) Uani 1 1 d U
C4 C 0.6579(13) 1.1313(11) 0.4088(10) 0.032(2) Uani 1 1 d U
H8 H 0.6795 1.0729 0.4397 0.039 Uiso 1 1 calc R
C3 C 0.7438(14) 1.0522(11) 0.2983(10) 0.034(2) Uani 1 1 d U
O11 O 0.7820(10) 0.4926(8) 0.6094(9) 0.041(2) Uani 1 1 d U
O12 O 0.5207(10) 0.4578(8) 0.6254(10) 0.047(2) Uani 1 1 d U
C16 C 0.6394(14) 0.5270(11) 0.6346(11) 0.035(2) Uani 1 1 d U
C15 C 0.6021(13) 0.6619(11) 0.6743(11) 0.033(2) Uani 1 1 d U
O2 O 0.7167(10) 0.8894(8) 0.3922(8) 0.0406(18) Uani 1 1 d U
Sm1 Sm 0.53173(6) 0.73308(5) 0.37844(5) 0.0281(2) Uani 1 1 d U
Sm2 Sm 1.03127(6) 0.65099(5) 0.37814(5) 0.0282(2) Uani 1 1 d U
O1 O 0.9789(11) 0.8405(9) 0.3784(10) 0.046(2) Uani 1 1 d U
O9 O 0.7640(10) 0.7150(9) 0.4998(8) 0.0384(16) Uani 1 1 d U
O1W O 0.3718(11) 0.8994(9) 0.3680(9) 0.045(2) Uani 1 1 d U
O6 O 0.2495(11) 0.6530(9) 0.2577(8) 0.045(2) Uani 1 1 d U
O10 O 0.9940(9) 0.7011(8) 0.5880(8) 0.0379(17) Uani 1 1 d U
C1 C 0.8592(13) 0.8983(12) 0.3672(12) 0.037(2) Uani 1 1 d U
C13 C 0.8417(12) 0.7178(10) 0.5899(10) 0.0297(19) Uani 1 1 d U
O5 O 0.4606(11) 0.6727(11) 0.1727(8) 0.053(2) Uani 1 1 d U
C7 C 0.3122(15) 0.6462(16) 0.1667(12) 0.049(3) Uani 1 1 d U
C2 C 0.8946(13) 0.9939(11) 0.3237(11) 0.036(2) Uani 1 1 d U
H2 H 0.9602 1.0602 0.3882 0.043 Uiso 1 1 calc R
O2W O 0.8696(12) 0.4744(9) 0.3661(10) 0.045(2) Uani 1 1 d DU
C11 C 0.255(2) 0.3990(16) 0.0022(14) 0.055(3) Uani 1 1 d U
H14A H 0.2932 0.3221 -0.0545 0.083 Uiso 1 1 calc R
H14B H 0.1413 0.3901 0.0117 0.083 Uiso 1 1 calc R
H14C H 0.3160 0.4252 0.0769 0.083 Uiso 1 1 calc R
C5 C 1.0023(18) 0.9380(15) 0.2180(14) 0.054(3) Uani 1 1 d U
H9A H 0.9356 0.8879 0.1471 0.082 Uiso 1 1 calc R
H9B H 1.0830 0.8890 0.2318 0.082 Uiso 1 1 calc R
H9C H 1.0553 1.0023 0.2092 0.082 Uiso 1 1 calc R
C12 C 0.2472(18) 0.7155(15) 0.0026(16) 0.056(3) Uani 1 1 d U
H12A H 0.2103 0.7931 0.0592 0.084 Uiso 1 1 calc R
H12B H 0.1869 0.6902 -0.0722 0.084 Uiso 1 1 calc R
H12C H 0.3612 0.7226 -0.0064 0.084 Uiso 1 1 calc R
C6 C 0.6320(17) 0.9637(15) 0.1946(12) 0.051(3) Uani 1 1 d U
H10A H 0.5937 0.8998 0.2108 0.077 Uiso 1 1 calc R
H10B H 0.6909 0.9287 0.1244 0.077 Uiso 1 1 calc R
H10C H 0.5408 1.0064 0.1830 0.077 Uiso 1 1 calc R
C8 C 0.2191(17) 0.6149(15) 0.0486(12) 0.051(3) Uani 1 1 d U
H11 H 0.1024 0.6063 0.0557 0.061 Uiso 1 1 calc R
H30 H 0.5368 0.6686 0.6093 0.061 Uiso 1 1 d R
C14 C 0.7570(13) 0.7464(11) 0.7008(10) 0.035(2) Uani 1 1 d U
H33 H 0.7136 0.8277 0.7239 0.042 Uiso 1 1 calc R
C18 C 0.8692(17) 0.7631(16) 0.8062(12) 0.052(3) Uani 1 1 d U
H34A H 0.8553 0.6943 0.8211 0.078 Uiso 1 1 calc R
H34B H 0.8433 0.8365 0.8745 0.078 Uiso 1 1 calc R
H34C H 0.9803 0.7689 0.7898 0.078 Uiso 1 1 calc R
C17 C 0.4966(18) 0.7080(15) 0.7787(14) 0.056(4) Uani 1 1 d U
H32A H 0.5535 0.7007 0.8431 0.083 Uiso 1 1 calc R
H32B H 0.3965 0.6602 0.7560 0.083 Uiso 1 1 calc R
H32C H 0.4732 0.7921 0.8031 0.083 Uiso 1 1 calc R
H1 H 0.89(2) 0.402(19) 0.377(16) 0.08(6) Uiso 1 1 d .
H101 H 0.767(13) 0.49(3) 0.39(2) 0.14(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
C10 O7 Sm2 98.9(8) . 2_665
C10 O8 Sm1 155.3(9) . 2_665
C10 O8 Sm2 90.7(8) . 2_665
Sm1 O8 Sm2 113.5(3) 2_665 2_665
O7 C10 O8 119.3(12) . .
O7 C10 C9 119.9(12) . .
O8 C10 C9 118.8(13) . .
O7 C10 Sm2 55.9(7) . 2_665
O8 C10 Sm2 63.4(7) . 2_665
C9 C10 Sm2 164.7(11) . 2_665
C8 C9 C10 111.0(14) . .
C8 C9 C11 107.3(13) . .
C10 C9 C11 113.2(13) . .
C4 O3 Sm2 158.3(8) . 2_776
C4 O3 Sm1 90.9(7) . 2_676
Sm2 O3 Sm1 110.7(3) 2_776 2_676
C4 O4 Sm1 99.9(7) . 2_676
O4 C4 O3 118.9(10) . .
O4 C4 C3 120.4(10) . .
O3 C4 C3 120.7(10) . .
O4 C4 Sm1 55.3(6) . 2_676
O3 C4 Sm1 63.9(6) . 2_676
C3 C4 Sm1 174.7(7) . 2_676
C4 C3 C6 114.5(10) . .
C4 C3 C2 112.8(10) . .
C6 C3 C2 113.9(11) . .
C16 O11 Sm2 139.4(8) . 2_766
C16 O12 Sm1 139.8(8) . 2_666
O11 C16 O12 124.8(11) . .
O11 C16 C15 118.7(9) . .
O12 C16 C15 116.4(10) . .
C17 C15 C16 109.7(10) . .
C17 C15 C14 111.8(10) . .
C16 C15 C14 114.0(9) . .
C1 O2 Sm1 138.2(9) . .
O12 Sm1 O2 151.1(3) 2_666 .
O12 Sm1 O5 98.2(4) 2_666 .
O2 Sm1 O5 91.3(4) . .
O12 Sm1 O9 76.6(3) 2_666 .
O2 Sm1 O9 78.1(3) . .
O5 Sm1 O9 137.8(3) . .
O12 Sm1 O8 81.3(3) 2_666 2_665
O2 Sm1 O8 76.4(3) . 2_665
O5 Sm1 O8 69.8(3) . 2_665
O9 Sm1 O8 68.0(3) . 2_665
O12 Sm1 O1W 137.7(3) 2_666 .
O2 Sm1 O1W 71.2(3) . .
O5 Sm1 O1W 72.4(4) . .
O9 Sm1 O1W 137.6(3) . .
O8 Sm1 O1W 128.8(3) 2_665 .
O12 Sm1 O4 102.7(3) 2_666 2_676
O2 Sm1 O4 82.6(3) . 2_676
O5 Sm1 O4 147.0(3) . 2_676
O9 Sm1 O4 72.6(3) . 2_676
O8 Sm1 O4 138.3(3) 2_665 2_676
O1W Sm1 O4 74.9(3) . 2_676
O12 Sm1 O6 74.6(3) 2_666 .
O2 Sm1 O6 130.6(3) . .
O5 Sm1 O6 51.0(3) . .
O9 Sm1 O6 151.0(3) . .
O8 Sm1 O6 110.0(3) 2_665 .
O1W Sm1 O6 67.7(3) . .
O4 Sm1 O6 111.1(3) 2_676 .
O12 Sm1 O3 79.7(3) 2_666 2_676
O2 Sm1 O3 122.2(3) . 2_676
O5 Sm1 O3 110.8(3) . 2_676
O9 Sm1 O3 109.4(3) . 2_676
O8 Sm1 O3 160.9(3) 2_665 2_676
O1W Sm1 O3 66.6(3) . 2_676
O4 Sm1 O3 49.9(2) 2_676 2_676
O6 Sm1 O3 62.5(3) . 2_676
O12 Sm1 C7 86.7(4) 2_666 .
O2 Sm1 C7 111.2(4) . .
O5 Sm1 C7 25.1(3) . .
O9 Sm1 C7 153.9(4) . .
O8 Sm1 C7 89.9(3) 2_665 .
O1W Sm1 C7 67.3(4) . .
O4 Sm1 C7 131.5(3) 2_676 .
O6 Sm1 C7 25.9(3) . .
O3 Sm1 C7 86.8(3) 2_676 .
O12 Sm1 C4 92.8(3) 2_666 2_676
O2 Sm1 C4 101.8(3) . 2_676
O5 Sm1 C4 130.4(3) . 2_676
O9 Sm1 C4 91.9(3) . 2_676
O8 Sm1 C4 159.8(3) 2_665 2_676
O1W Sm1 C4 67.3(3) . 2_676
O4 Sm1 C4 24.7(3) 2_676 2_676
O6 Sm1 C4 86.7(3) . 2_676
O3 Sm1 C4 25.2(3) 2_676 2_676
C7 Sm1 C4 109.1(3) . 2_676
O1 Sm2 O11 150.7(3) . 2_766
O1 Sm2 O7 99.7(4) . 2_665
O11 Sm2 O7 90.6(4) 2_766 2_665
O1 Sm2 O6 81.1(3) . 1_655
O11 Sm2 O6 76.8(3) 2_766 1_655
O7 Sm2 O6 69.9(3) 2_665 1_655
O1 Sm2 O3 76.4(3) . 2_776
O11 Sm2 O3 77.7(3) 2_766 2_776
O7 Sm2 O3 138.1(3) 2_665 2_776
O6 Sm2 O3 68.3(3) 1_655 2_776
O1 Sm2 O2W 137.4(3) . .
O11 Sm2 O2W 71.9(3) 2_766 .
O7 Sm2 O2W 71.7(4) 2_665 .
O6 Sm2 O2W 129.3(3) 1_655 .
O3 Sm2 O2W 137.5(3) 2_776 .
O1 Sm2 O10 102.0(3) . .
O11 Sm2 O10 82.8(3) 2_766 .
O7 Sm2 O10 146.4(3) 2_665 .
O6 Sm2 O10 138.7(3) 1_655 .
O3 Sm2 O10 72.5(3) 2_776 .
O2W Sm2 O10 75.0(3) . .
O1 Sm2 O8 74.5(3) . 2_665
O11 Sm2 O8 131.1(3) 2_766 2_665
O7 Sm2 O8 51.1(3) 2_665 2_665
O6 Sm2 O8 108.9(3) 1_655 2_665
O3 Sm2 O8 150.8(3) 2_776 2_665
O2W Sm2 O8 68.0(4) . 2_665
O10 Sm2 O8 111.6(3) . 2_665
O1 Sm2 O9 79.4(3) . .
O11 Sm2 O9 122.5(3) 2_766 .
O7 Sm2 O9 110.7(3) 2_665 .
O6 Sm2 O9 160.4(3) 1_655 .
O3 Sm2 O9 109.4(3) 2_776 .
O2W Sm2 O9 66.2(3) . .
O10 Sm2 O9 49.9(3) . .
O8 Sm2 O9 62.9(3) 2_665 .
O1 Sm2 C10 86.8(4) . 2_665
O11 Sm2 C10 111.5(4) 2_766 2_665
O7 Sm2 C10 25.2(3) 2_665 2_665
O6 Sm2 C10 88.9(3) 1_655 2_665
O3 Sm2 C10 153.4(4) 2_776 2_665
O2W Sm2 C10 67.8(4) . 2_665
O10 Sm2 C10 132.2(3) . 2_665
O8 Sm2 C10 25.9(3) 2_665 2_665
O9 Sm2 C10 87.2(3) . 2_665
C1 O1 Sm2 138.8(8) . .
C13 O9 Sm1 158.0(8) . .
C13 O9 Sm2 91.1(7) . .
Sm1 O9 Sm2 110.9(3) . .
C7 O6 Sm2 156.7(8) . 1_455
C7 O6 Sm1 89.4(7) . .
Sm2 O6 Sm1 113.5(3) 1_455 .
C13 O10 Sm2 99.6(7) . .
O2 C1 O1 126.1(13) . .
O2 C1 C2 117.5(11) . .
O1 C1 C2 116.3(10) . .
O9 C13 O10 119.2(10) . .
O9 C13 C14 120.9(10) . .
O10 C13 C14 119.9(10) . .
C7 O5 Sm1 100.1(8) . .
O5 C7 O6 119.4(12) . .
O5 C7 C8 115.2(12) . .
O6 C7 C8 125.3(11) . .
O5 C7 Sm1 54.8(7) . .
O6 C7 Sm1 64.7(7) . .
C8 C7 Sm1 168.7(10) . .
C3 C2 C5 112.5(11) . .
C3 C2 C1 114.8(9) . .
C5 C2 C1 109.7(11) . .
C9 C8 C7 108.9(14) . .
C9 C8 C12 106.7(13) . .
C7 C8 C12 113.4(13) . .
C13 C14 C18 114.8(10) . .
C13 C14 C15 111.8(9) . .
C18 C14 C15 115.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C10 1.251(16) .
O7 Sm2 2.431(10) 2_665
O8 C10 1.268(16) .
O8 Sm1 2.464(9) 2_665
O8 Sm2 2.594(9) 2_665
C10 C9 1.55(2) .
C10 Sm2 2.901(14) 2_665
C9 C8 1.48(2) .
C9 C11 1.58(3) .
O3 C4 1.275(13) .
O3 Sm2 2.461(8) 2_776
O3 Sm1 2.686(9) 2_676
O4 C4 1.271(13) .
O4 Sm1 2.498(8) 2_676
C4 C3 1.516(16) .
C4 Sm1 2.991(11) 2_676
C3 C6 1.517(17) .
C3 C2 1.524(17) .
O11 C16 1.257(14) .
O11 Sm2 2.399(9) 2_766
O12 C16 1.260(13) .
O12 Sm1 2.373(9) 2_666
C16 C15 1.537(17) .
C15 C17 1.517(16) .
C15 C14 1.563(14) .
O2 C1 1.251(13) .
O2 Sm1 2.392(8) .
Sm1 O12 2.373(9) 2_666
Sm1 O5 2.407(9) .
Sm1 O9 2.458(9) .
Sm1 O8 2.464(9) 2_665
Sm1 O1W 2.489(10) .
Sm1 O4 2.498(8) 2_676
Sm1 O6 2.622(9) .
Sm1 O3 2.686(9) 2_676
Sm1 C7 2.901(13) .
Sm1 C4 2.991(11) 2_676
Sm2 O1 2.377(10) .
Sm2 O11 2.399(9) 2_766
Sm2 O7 2.431(10) 2_665
Sm2 O6 2.444(9) 1_655
Sm2 O3 2.461(8) 2_776
Sm2 O2W 2.491(9) .
Sm2 O10 2.496(8) .
Sm2 O8 2.594(9) 2_665
Sm2 O9 2.677(9) .
Sm2 C10 2.901(14) 2_665
O1 C1 1.256(15) .
O9 C13 1.266(14) .
O6 C7 1.268(16) .
O6 Sm2 2.444(9) 1_455
O10 C13 1.269(13) .
C1 C2 1.552(17) .
C13 C14 1.509(15) .
O5 C7 1.252(15) .
C7 C8 1.525(19) .
C2 C5 1.541(17) .
C12 C8 1.62(2) .
C14 C18 1.514(18) .
