#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218276.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_7218276
loop_
_publ_author_name
'Carter, Korey P.'
'Zulato, Cecília H. F.'
'Cahill, Christopher L.'
_publ_section_title
;
 Exploring supramolecular assembly and luminescent behavior in a series of
 RE-p-chlorobenzoic acid-1,10-phenanthroline complexes
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10189
_journal_paper_doi               10.1039/C4CE01806K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C66 H40 Cl6 N4 O12 Sm2'
_chemical_formula_weight         1594.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                110.397(2)
_cell_angle_beta                 96.364(3)
_cell_angle_gamma                102.190(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0492(4)
_cell_length_b                   11.9135(5)
_cell_length_c                   14.3855(6)
_cell_measurement_reflns_used    22875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.044
_cell_measurement_theta_min      4.709
_cell_volume                     1545.56(12)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22869
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.311
_diffrn_reflns_theta_min         1.542
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       Plate
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_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     406
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0222P)²+0.5645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7798
_reflns_number_total             8502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01806k2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7218273--7218283.cif.'
_cod_original_cell_volume        1545.56(11)
_cod_database_code               7218276
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sm1 Sm 0.37503(2) 0.12575(2) 0.06427(2) 0.02494(3) Uani 1 1 d . .
Cl1 Cl 0.14367(9) 0.31647(8) 0.65981(5) 0.0716(2) Uani 1 1 d . .
Cl2 Cl 1.18912(10) 0.58144(8) 0.41344(7) 0.0906(3) Uani 1 1 d . .
Cl3 Cl 0.79483(12) 0.07891(10) 0.59388(6) 0.1005(3) Uani 1 1 d . .
O4 O 0.61664(16) 0.16907(18) 0.09814(13) 0.0537(4) Uani 1 1 d . .
O5 O 0.42336(16) -0.00566(14) 0.14827(11) 0.0422(3) Uani 1 1 d . .
O2 O 0.42837(16) 0.26187(14) 0.25059(11) 0.0408(3) Uani 1 1 d . .
O1 O 0.21251(15) 0.15300(14) 0.17607(10) 0.0379(3) Uani 1 1 d . .
N2 N 0.40222(17) 0.35747(14) 0.08709(12) 0.0324(3) Uani 1 1 d . .
O3 O 0.22484(16) -0.07292(13) -0.04257(12) 0.0441(4) Uani 1 1 d . .
O6 O 0.42503(16) 0.11399(14) -0.09582(11) 0.0414(3) Uani 1 1 d . .
C25 C 1.0871(2) 0.39654(19) 0.22941(19) 0.0428(5) Uani 1 1 d . .
H25 H 1.1743 0.4191 0.2148 0.051 Uiso 1 1 calc R U
N1 N 0.17024(16) 0.17824(14) -0.03524(11) 0.0286(3) Uani 1 1 d . .
C20 C 0.7393(2) 0.16233(18) 0.10062(15) 0.0338(4) Uani 1 1 d . .
C27 C 0.5245(2) -0.04729(17) 0.16389(14) 0.0311(4) Uani 1 1 d . .
C11 C 0.3083(2) 0.39114(17) 0.03421(14) 0.0312(4) Uani 1 1 d . .
C14 C 0.2633(2) 0.24878(19) 0.35662(15) 0.0370(4) Uani 1 1 d . .
C12 C 0.1874(2) 0.29632(17) -0.03212(14) 0.0292(4) Uani 1 1 d . .
C13 C 0.3044(2) 0.22056(18) 0.25533(15) 0.0333(4) Uani 1 1 d . .
C28 C 0.5910(2) -0.01669(18) 0.27171(15) 0.0342(4) Uani 1 1 d . .
C26 C 0.9825(2) 0.29857(18) 0.15876(15) 0.0342(4) Uani 1 1 d . .
H26 H 1.0009 0.2526 0.0969 0.041 Uiso 1 1 calc R U
C3 C -0.0305(2) 0.2364(2) -0.14806(18) 0.0469(5) Uani 1 1 d . .
H3 H -0.0973 0.2547 -0.1863 0.056 Uiso 1 1 calc R U
C21 C 0.85135(19) 0.26803(17) 0.17878(14) 0.0302(4) Uani 1 1 d . .
C4 C 0.0892(2) 0.3294(2) -0.08826(16) 0.0374(4) Uani 1 1 d . .
C22 C 0.8248(2) 0.3343(2) 0.27232(17) 0.0449(5) Uani 1 1 d . .
H22 H 0.7365 0.3148 0.2862 0.054 Uiso 1 1 calc R U
C18 C 0.3269(3) 0.3372(3) 0.53869(19) 0.0619(7) Uani 1 1 d . .
H18 H 0.3937 0.3811 0.5980 0.074 Uiso 1 1 calc R U
C17 C 0.1907(3) 0.2930(3) 0.54270(18) 0.0520(6) Uani 1 1 d . .
C7 C 0.3233(2) 0.51548(19) 0.04364(17) 0.0408(5) Uani 1 1 d . .
C16 C 0.0895(3) 0.2294(3) 0.45624(19) 0.0517(6) Uani 1 1 d . .
H16 H -0.0026 0.2018 0.4603 0.062 Uiso 1 1 calc R U
C19 C 0.3636(3) 0.3154(3) 0.44487(18) 0.0532(6) Uani 1 1 d . .
H19 H 0.4553 0.3454 0.4411 0.064 Uiso 1 1 calc R U
C5 C 0.1133(3) 0.4564(2) -0.0798(2) 0.0510(6) Uani 1 1 d . .
H5 H 0.0507 0.4773 -0.1192 0.061 Uiso 1 1 calc R U
C10 C 0.5105(2) 0.4468(2) 0.15165(17) 0.0437(5) Uani 1 1 d . .
H10 H 0.5748 0.4247 0.1887 0.052 Uiso 1 1 calc R U
C24 C 1.0584(3) 0.4599(2) 0.32210(19) 0.0494(6) Uani 1 1 d . .
C33 C 0.7040(3) -0.0598(2) 0.29331(19) 0.0489(5) Uani 1 1 d . .
H33 H 0.7377 -0.1094 0.2407 0.059 Uiso 1 1 calc R U
C1 C 0.0547(2) 0.09351(19) -0.09303(15) 0.0357(4) Uani 1 1 d . .
H1 H 0.0417 0.0127 -0.0958 0.043 Uiso 1 1 calc R U
C29 C 0.5430(3) 0.0575(2) 0.35052(17) 0.0505(6) Uani 1 1 d . .
H29 H 0.4676 0.0869 0.3367 0.061 Uiso 1 1 calc R U
C32 C 0.7667(3) -0.0293(3) 0.3928(2) 0.0616(7) Uani 1 1 d . .
H32 H 0.8423 -0.0582 0.4073 0.074 Uiso 1 1 calc R U
C15 C 0.1271(3) 0.2069(2) 0.36274(17) 0.0447(5) Uani 1 1 d . .
H15 H 0.0598 0.1632 0.3037 0.054 Uiso 1 1 calc R U
C8 C 0.4397(3) 0.6059(2) 0.1125(2) 0.0543(6) Uani 1 1 d . .
H8 H 0.4535 0.6889 0.1211 0.065 Uiso 1 1 calc R U
C31 C 0.7164(3) 0.0438(3) 0.46936(19) 0.0594(7) Uani 1 1 d . .
C6 C 0.2234(3) 0.5443(2) -0.0169(2) 0.0515(6) Uani 1 1 d . .
H6 H 0.2357 0.6258 -0.0123 0.062 Uiso 1 1 calc R U
C2 C -0.0489(2) 0.1189(2) -0.15013(17) 0.0454(5) Uani 1 1 d . .
H2 H -0.1287 0.0566 -0.1887 0.054 Uiso 1 1 calc R U
C9 C 0.5320(3) 0.5719(2) 0.1663(2) 0.0551(6) Uani 1 1 d . .
H9 H 0.6087 0.6314 0.2125 0.066 Uiso 1 1 calc R U
C23 C 0.9301(3) 0.4294(2) 0.34473(19) 0.0570(7) Uani 1 1 d . .
H23 H 0.9140 0.4723 0.4083 0.068 Uiso 1 1 calc R U
C30 C 0.6061(3) 0.0887(3) 0.45052(19) 0.0629(7) Uani 1 1 d . .
H30 H 0.5740 0.1392 0.5036 0.075 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 '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
O4 Sm1 O6 78.82(6) . .
O4 Sm1 O5 75.30(6) . .
O6 Sm1 O5 125.51(5) . .
O4 Sm1 O3 123.71(6) . .
O6 Sm1 O3 79.36(6) . .
O5 Sm1 O3 76.72(5) . .
O4 Sm1 O1 131.12(5) . .
O6 Sm1 O1 147.44(5) . .
O5 Sm1 O1 80.54(5) . .
O3 Sm1 O1 89.97(5) . .
O4 Sm1 O2 79.76(6) . .
O6 Sm1 O2 144.21(5) . .
O5 Sm1 O2 75.21(5) . .
O3 Sm1 O2 136.40(5) . .
O1 Sm1 O2 53.02(5) . .
O4 Sm1 N2 88.38(6) . .
O6 Sm1 N2 80.79(5) . .
O5 Sm1 N2 143.90(5) . .
O3 Sm1 N2 137.35(5) . .
O1 Sm1 N2 86.93(5) . .
O2 Sm1 N2 70.25(5) . .
O4 Sm1 N1 140.47(5) . .
O6 Sm1 N1 71.36(5) . .
O5 Sm1 N1 143.77(5) . .
O3 Sm1 N1 75.86(5) . .
O1 Sm1 N1 76.23(5) . .
O2 Sm1 N1 110.48(5) . .
N2 Sm1 N1 62.08(5) . .
O4 Sm1 C13 104.92(6) . .
O6 Sm1 C13 159.80(5) . .
O5 Sm1 C13 74.17(5) . .
O3 Sm1 C13 112.86(6) . .
O1 Sm1 C13 26.69(5) . .
O2 Sm1 C13 26.51(5) . .
N2 Sm1 C13 79.49(5) . .
N1 Sm1 C13 95.35(5) . .
C20 O4 Sm1 164.53(16) . .
C27 O5 Sm1 135.14(13) . .
C13 O2 Sm1 89.75(12) . .
C13 O1 Sm1 94.93(12) . .
C10 N2 C11 117.84(17) . .
C10 N2 Sm1 120.37(14) . .
C11 N2 Sm1 121.80(12) . .
C20 O3 Sm1 126.17(13) 2_655 .
C27 O6 Sm1 137.92(13) 2_655 .
C24 C25 C26 118.2(2) . .
C1 N1 C12 117.26(16) . .
C1 N1 Sm1 123.52(12) . .
C12 N1 Sm1 119.10(12) . .
O4 C20 O3 124.46(19) . 2_655
O4 C20 C21 117.87(19) . .
O3 C20 C21 117.68(17) 2_655 .
O5 C27 O6 124.96(18) . 2_655
O5 C27 C28 118.10(17) . .
O6 C27 C28 116.94(17) 2_655 .
N2 C11 C7 122.55(19) . .
N2 C11 C12 118.36(16) . .
C7 C11 C12 119.07(18) . .
C15 C14 C19 119.7(2) . .
C15 C14 C13 120.42(19) . .
C19 C14 C13 119.9(2) . .
N1 C12 C4 122.61(18) . .
N1 C12 C11 118.20(16) . .
C4 C12 C11 119.15(17) . .
O2 C13 O1 121.47(18) . .
O2 C13 C14 119.85(18) . .
O1 C13 C14 118.67(19) . .
O2 C13 Sm1 63.74(10) . .
O1 C13 Sm1 58.38(10) . .
C14 C13 Sm1 170.15(13) . .
C29 C28 C33 119.1(2) . .
C29 C28 C27 120.38(19) . .
C33 C28 C27 120.46(19) . .
C21 C26 C25 121.0(2) . .
C2 C3 C4 119.8(2) . .
C26 C21 C22 119.57(18) . .
C26 C21 C20 120.04(17) . .
C22 C21 C20 120.38(18) . .
C3 C4 C12 117.69(19) . .
C3 C4 C5 122.9(2) . .
C12 C4 C5 119.4(2) . .
C23 C22 C21 119.8(2) . .
C17 C18 C19 119.1(2) . .
C18 C17 C16 121.6(2) . .
C18 C17 Cl1 119.7(2) . .
C16 C17 Cl1 118.7(2) . .
C8 C7 C11 117.2(2) . .
C8 C7 C6 122.9(2) . .
C11 C7 C6 119.9(2) . .
C17 C16 C15 118.9(2) . .
C18 C19 C14 120.0(2) . .
C6 C5 C4 121.3(2) . .
N2 C10 C9 123.2(2) . .
C23 C24 C25 121.9(2) . .
C23 C24 Cl2 118.9(2) . .
C25 C24 Cl2 119.2(2) . .
C32 C33 C28 120.3(2) . .
N1 C1 C2 123.77(19) . .
C28 C29 C30 120.7(2) . .
C31 C32 C33 119.3(2) . .
C14 C15 C16 120.6(2) . .
C9 C8 C7 119.9(2) . .
C32 C31 C30 121.8(2) . .
C32 C31 Cl3 118.6(2) . .
C30 C31 Cl3 119.6(2) . .
C5 C6 C7 121.0(2) . .
C3 C2 C1 118.8(2) . .
C8 C9 C10 119.3(2) . .
C24 C23 C22 119.5(2) . .
C31 C30 C29 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.3307(15) .
Sm1 O6 2.3743(14) .
Sm1 O5 2.3783(14) .
Sm1 O3 2.3840(14) .
Sm1 O1 2.4086(14) .
Sm1 O2 2.5270(14) .
Sm1 N2 2.6140(15) .
Sm1 N1 2.6813(15) .
Sm1 C13 2.8179(19) .
Cl1 C17 1.744(2) .
Cl2 C24 1.743(2) .
Cl3 C31 1.741(2) .
O4 C20 1.249(2) .
O5 C27 1.253(2) .
O2 C13 1.258(3) .
O1 C13 1.270(2) .
N2 C10 1.333(3) .
N2 C11 1.358(2) .
O3 C20 1.253(3) 2_655
O6 C27 1.259(2) 2_655
C25 C24 1.381(4) .
C25 C26 1.385(3) .
N1 C1 1.328(2) .
N1 C12 1.365(2) .
C20 O3 1.253(3) 2_655
C20 C21 1.501(3) .
C27 O6 1.259(2) 2_655
C27 C28 1.503(3) .
C11 C7 1.413(3) .
C11 C12 1.441(3) .
C14 C15 1.378(3) .
C14 C19 1.391(3) .
C14 C13 1.503(3) .
C12 C4 1.411(3) .
C28 C29 1.379(3) .
C28 C33 1.390(3) .
C26 C21 1.381(3) .
C3 C2 1.362(3) .
C3 C4 1.399(3) .
C21 C22 1.391(3) .
C4 C5 1.439(3) .
C22 C23 1.384(3) .
C18 C17 1.375(4) .
C18 C19 1.390(3) .
C17 C16 1.376(4) .
C7 C8 1.407(3) .
C7 C6 1.430(3) .
C16 C15 1.388(3) .
C5 C6 1.330(4) .
C10 C9 1.396(3) .
C24 C23 1.370(4) .
C33 C32 1.385(3) .
C1 C2 1.402(3) .
C29 C30 1.391(3) .
C32 C31 1.367(4) .
C8 C9 1.357(4) .
C31 C30 1.369(4) .
