#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218275.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_7218275
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 H44 Cl6 N4 Nd2 O14'
_chemical_formula_weight         1618.23
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.9760(10)
_cell_angle_beta                 100.8290(10)
_cell_angle_gamma                100.727(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4411(3)
_cell_length_b                   12.9074(4)
_cell_length_c                   15.4508(5)
_cell_measurement_reflns_used    23852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.286
_cell_measurement_theta_min      4.668
_cell_volume                     1592.40(9)
_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    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.460
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       Plate
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+0.2010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7117
_reflns_number_total             8831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01806k2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7218273--7218283.cif.'
_cod_database_code               7218275
#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
Nd1 Nd 0.70607(2) 0.63177(2) 0.51864(2) 0.02610(5) Uani 1 1 d . .
Cl2 Cl 0.66508(15) 0.71526(11) 1.05980(7) 0.0883(4) Uani 1 1 d . .
Cl3 Cl 1.29782(18) 0.98825(15) 1.06838(9) 0.1250(6) Uani 1 1 d . .
Cl1 Cl 0.06742(18) 0.65468(17) 0.01890(9) 0.1309(7) Uani 1 1 d . .
O6 O 1.1564(3) 0.6938(2) 0.65635(17) 0.0625(7) Uani 1 1 d . .
O1 O 0.4412(2) 0.64667(16) 0.43528(14) 0.0378(5) Uani 1 1 d . .
O4 O 0.5196(3) 0.57502(17) 0.61039(14) 0.0373(5) Uani 1 1 d . .
O5 O 0.9089(2) 0.73265(17) 0.65023(14) 0.0424(5) Uani 1 1 d . .
N1 N 0.6349(3) 0.81926(19) 0.58088(18) 0.0371(6) Uani 1 1 d . .
C21 C 0.5022(3) 0.5781(2) 0.76264(19) 0.0308(6) Uani 1 1 d . .
C13 C 0.3015(4) 0.5913(2) 0.3936(2) 0.0305(6) Uani 1 1 d . .
N2 N 0.7785(3) 0.7940(2) 0.43630(18) 0.0393(6) Uani 1 1 d . .
C26 C 0.6481(4) 0.6547(3) 0.7969(2) 0.0412(8) Uani 1 1 d . .
H26 H 0.7126 0.6785 0.7582 0.049 Uiso 1 1 calc R U
C20 C 0.4413(4) 0.5342(2) 0.6638(2) 0.0329(7) Uani 1 1 d . .
C11 C 0.6900(4) 0.9075(2) 0.5482(2) 0.0398(8) Uani 1 1 d . .
C14 C 0.2379(4) 0.6102(2) 0.3016(2) 0.0328(7) Uani 1 1 d . .
C29 C 1.0313(4) 0.8732(3) 0.8186(2) 0.0487(9) Uani 1 1 d . .
H29 H 0.9342 0.8815 0.7831 0.058 Uiso 1 1 calc R U
C12 C 0.7606(4) 0.8941(3) 0.4709(2) 0.0422(8) Uani 1 1 d . .
C27 C 1.0563(4) 0.7368(3) 0.6904(2) 0.0385(7) Uani 1 1 d . .
C22 C 0.4107(4) 0.5409(3) 0.8217(2) 0.0455(8) Uani 1 1 d . .
H22 H 0.3145 0.4875 0.7995 0.055 Uiso 1 1 calc R U
C28 C 1.1150(4) 0.8002(3) 0.7845(2) 0.0376(7) Uani 1 1 d . .
C25 C 0.6987(4) 0.6960(3) 0.8879(2) 0.0532(9) Uani 1 1 d . .
H25 H 0.7963 0.7481 0.9106 0.064 Uiso 1 1 calc R U
C15 C 0.3409(4) 0.6728(3) 0.2612(2) 0.0453(8) Uani 1 1 d . .
H15 H 0.4480 0.7057 0.2931 0.054 Uiso 1 1 calc R U
C23 C 0.4606(5) 0.5818(3) 0.9130(2) 0.0560(10) Uani 1 1 d . .
H23 H 0.3982 0.5570 0.9523 0.067 Uiso 1 1 calc R U
C10 C 0.8371(4) 0.7815(3) 0.3629(3) 0.0522(9) Uani 1 1 d . .
H10 H 0.8495 0.7134 0.3392 0.063 Uiso 1 1 calc R U
C30 C 1.0894(5) 0.9345(3) 0.9048(3) 0.0642(11) Uani 1 1 d . .
H30 H 1.0357 0.9862 0.9266 0.077 Uiso 1 1 calc R U
C2 C 0.5452(5) 0.9313(3) 0.6919(3) 0.0611(11) Uani 1 1 d . .
H2 H 0.4955 0.9364 0.7407 0.073 Uiso 1 1 calc R U
C1 C 0.5609(4) 0.8320(3) 0.6488(2) 0.0455(8) Uani 1 1 d . .
H1 H 0.5169 0.7710 0.6689 0.055 Uiso 1 1 calc R U
C24 C 0.6037(5) 0.6597(3) 0.9447(2) 0.0515(9) Uani 1 1 d . .
C33 C 1.2587(4) 0.7894(3) 0.8383(2) 0.0557(10) Uani 1 1 d . .
H33 H 1.3191 0.7428 0.8153 0.067 Uiso 1 1 calc R U
C7 C 0.8077(4) 0.9842(3) 0.4324(3) 0.0564(10) Uani 1 1 d . .
C8 C 0.8687(5) 0.9663(4) 0.3550(3) 0.0740(14) Uani 1 1 d . .
H8 H 0.9010 1.0236 0.3277 0.089 Uiso 1 1 calc R U
C4 C 0.6747(4) 1.0112(3) 0.5871(3) 0.0540(10) Uani 1 1 d . .
C31 C 1.2290(5) 0.9165(4) 0.9575(3) 0.0675(12) Uani 1 1 d . .
C16 C 0.2897(5) 0.6882(3) 0.1751(3) 0.0601(11) Uani 1 1 d . .
H16 H 0.3605 0.7311 0.1489 0.072 Uiso 1 1 calc R U
C19 C 0.0797(4) 0.5602(3) 0.2530(2) 0.0578(11) Uani 1 1 d . .
H19 H 0.0089 0.5162 0.2784 0.069 Uiso 1 1 calc R U
C17 C 0.1331(5) 0.6390(4) 0.1292(3) 0.0713(13) Uani 1 1 d . .
O2 O 0.7863(2) 0.47973(16) 0.57728(14) 0.0349(5) Uani 1 1 d . .
OW1 O 0.9859(3) 0.62870(18) 0.49042(16) 0.0391(5) Uani 1 1 d D .
O3 O 0.6824(3) 0.54183(18) 0.36305(14) 0.0435(6) Uani 1 1 d . .
C6 C 0.7918(5) 1.0879(3) 0.4744(3) 0.0684(13) Uani 1 1 d . .
H6 H 0.8260 1.1476 0.4502 0.082 Uiso 1 1 calc R U
C5 C 0.7287(5) 1.1006(3) 0.5476(3) 0.0725(13) Uani 1 1 d . .
H5 H 0.7198 1.1689 0.5731 0.087 Uiso 1 1 calc R U
C32 C 1.3144(5) 0.8463(4) 0.9256(3) 0.0709(12) Uani 1 1 d . .
H32 H 1.4094 0.8364 0.9619 0.085 Uiso 1 1 calc R U
C9 C 0.8817(5) 0.8662(4) 0.3188(3) 0.0694(12) Uani 1 1 d . .
H9 H 0.9192 0.8540 0.2661 0.083 Uiso 1 1 calc R U
C18 C 0.0272(5) 0.5755(4) 0.1669(3) 0.0858(16) Uani 1 1 d . .
H18 H -0.0797 0.5429 0.1345 0.103 Uiso 1 1 calc R U
C3 C 0.6037(5) 1.0204(3) 0.6613(3) 0.0678(12) Uani 1 1 d . .
H3 H 0.5964 1.0877 0.6900 0.081 Uiso 1 1 calc R U
HW1 H 1.022(4) 0.579(2) 0.453(2) 0.061(11) Uiso 1 1 d D .
HW2 H 1.052(4) 0.647(3) 0.5489(16) 0.089(15) 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'
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'
Nd Nd -0.1943 3.0179 '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 Nd1 O5 90.62(7) . .
O4 Nd1 O1 76.75(7) . .
O5 Nd1 O1 136.82(7) . .
O4 Nd1 O2 72.11(7) . .
O5 Nd1 O2 82.22(7) . .
O1 Nd1 O2 129.79(7) . .
O4 Nd1 O3 123.91(7) . .
O5 Nd1 O3 141.34(7) . .
O1 Nd1 O3 74.13(7) . .
O2 Nd1 O3 91.85(7) . .
O4 Nd1 OW1 143.48(7) . .
O5 Nd1 OW1 71.65(7) . .
O1 Nd1 OW1 137.49(8) . .
O2 Nd1 OW1 73.97(7) . .
O3 Nd1 OW1 70.00(7) . .
O4 Nd1 N2 138.32(8) . .
O5 Nd1 N2 88.73(8) . .
O1 Nd1 N2 75.58(7) . .
O2 Nd1 N2 148.58(7) . .
O3 Nd1 N2 76.68(8) . .
OW1 Nd1 N2 74.62(8) . .
O4 Nd1 N1 79.40(7) . .
O5 Nd1 N1 68.06(7) . .
O1 Nd1 N1 69.07(7) . .
O2 Nd1 N1 138.29(8) . .
O3 Nd1 N1 129.62(8) . .
OW1 Nd1 N1 119.76(8) . .
N2 Nd1 N1 61.86(8) . .
C13 O1 Nd1 142.08(18) . .
C20 O4 Nd1 168.71(19) . .
C27 O5 Nd1 139.6(2) . .
C1 N1 C11 117.9(3) . .
C1 N1 Nd1 122.3(2) . .
C11 N1 Nd1 119.5(2) . .
C26 C21 C22 118.9(3) . .
C26 C21 C20 121.8(3) . .
C22 C21 C20 119.4(3) . .
O1 C13 O2 125.0(3) . 2_666
O1 C13 C14 116.7(3) . .
O2 C13 C14 118.3(3) 2_666 .
C10 N2 C12 118.3(3) . .
C10 N2 Nd1 121.3(2) . .
C12 N2 Nd1 120.3(2) . .
C25 C26 C21 120.5(3) . .
O3 C20 O4 122.3(3) 2_666 .
O3 C20 C21 119.3(3) 2_666 .
O4 C20 C21 118.4(3) . .
N1 C11 C4 121.5(3) . .
N1 C11 C12 118.7(3) . .
C4 C11 C12 119.8(3) . .
C15 C14 C19 118.5(3) . .
C15 C14 C13 120.0(3) . .
C19 C14 C13 121.3(3) . .
C28 C29 C30 121.1(3) . .
N2 C12 C7 122.1(3) . .
N2 C12 C11 118.7(3) . .
C7 C12 C11 119.2(3) . .
O6 C27 O5 124.6(3) . .
O6 C27 C28 117.7(3) . .
O5 C27 C28 117.6(3) . .
C23 C22 C21 121.0(3) . .
C29 C28 C33 118.4(3) . .
C29 C28 C27 121.3(3) . .
C33 C28 C27 120.3(3) . .
C24 C25 C26 119.4(3) . .
C14 C15 C16 121.9(3) . .
C24 C23 C22 118.8(3) . .
N2 C10 C9 123.1(4) . .
C31 C30 C29 118.2(4) . .
C3 C2 C1 118.8(4) . .
N1 C1 C2 123.8(4) . .
C23 C24 C25 121.4(3) . .
C23 C24 Cl2 119.3(3) . .
C25 C24 Cl2 119.3(3) . .
C28 C33 C32 121.3(4) . .
C8 C7 C12 117.1(4) . .
C8 C7 C6 123.7(4) . .
C12 C7 C6 119.2(4) . .
C9 C8 C7 120.8(4) . .
C3 C4 C11 118.0(3) . .
C3 C4 C5 123.0(4) . .
C11 C4 C5 119.1(4) . .
C32 C31 C30 121.9(4) . .
C32 C31 Cl3 119.3(3) . .
C30 C31 Cl3 118.8(3) . .
C17 C16 C15 118.3(3) . .
C18 C19 C14 120.0(3) . .
C16 C17 C18 121.5(4) . .
C16 C17 Cl1 119.1(3) . .
C18 C17 Cl1 119.4(3) . .
C13 O2 Nd1 127.79(17) 2_666 .
C20 O3 Nd1 112.12(18) 2_666 .
C5 C6 C7 121.5(4) . .
C6 C5 C4 121.2(4) . .
C31 C32 C33 119.0(4) . .
C8 C9 C10 118.5(4) . .
C17 C18 C19 119.8(4) . .
C2 C3 C4 119.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.3995(19) .
Nd1 O5 2.408(2) .
Nd1 O1 2.419(2) .
Nd1 O2 2.4391(19) .
Nd1 O3 2.456(2) .
Nd1 OW1 2.488(2) .
Nd1 N2 2.650(2) .
Nd1 N1 2.678(2) .
Cl2 C24 1.750(3) .
Cl3 C31 1.750(4) .
Cl1 C17 1.746(4) .
O6 C27 1.244(4) .
O1 C13 1.254(3) .
O4 C20 1.268(3) .
O5 C27 1.269(4) .
N1 C1 1.322(4) .
N1 C11 1.356(4) .
C21 C26 1.383(4) .
C21 C22 1.387(4) .
C21 C20 1.498(4) .
C13 O2 1.262(3) 2_666
C13 C14 1.496(4) .
N2 C10 1.319(4) .
N2 C12 1.366(4) .
C26 C25 1.378(4) .
C20 O3 1.247(3) 2_666
C11 C4 1.419(5) .
C11 C12 1.432(5) .
C14 C15 1.377(4) .
C14 C19 1.384(4) .
C29 C28 1.377(4) .
C29 C30 1.387(5) .
C12 C7 1.413(4) .
C27 C28 1.495(4) .
C22 C23 1.381(5) .
C28 C33 1.379(4) .
C25 C24 1.374(5) .
C15 C16 1.377(5) .
C23 C24 1.372(5) .
C10 C9 1.406(5) .
C30 C31 1.380(5) .
C2 C3 1.355(6) .
C2 C1 1.391(5) .
C33 C32 1.380(5) .
C7 C8 1.393(6) .
C7 C6 1.435(6) .
C8 C9 1.358(6) .
C4 C3 1.388(6) .
C4 C5 1.429(5) .
C31 C32 1.350(6) .
C16 C17 1.360(5) .
C19 C18 1.377(5) .
C17 C18 1.373(5) .
O2 C13 1.262(3) 2_666
O3 C20 1.247(3) 2_666
C6 C5 1.337(6) .
