#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028623.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_7028623
loop_
_publ_author_name
'Yang, Fen'
'Zhou, Qi'
'Zeng, Guang'
'Li, Guanghua'
'Gao, Lu'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Anion effects on the structures and magnetic properties of binuclear
 lanthanide single-molecule magnets.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1238
_journal_page_last               1245
_journal_paper_doi               10.1039/c3dt52634h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C44 H48 Cl6 Gd2 N4 O6'
_chemical_formula_sum            'C44 H48 Cl6 Gd2 N4 O6'
_chemical_formula_weight         1256.06
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.883(2)
_cell_length_b                   12.170(2)
_cell_length_c                   18.594(4)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2373.9(8)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22624
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+7.1067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                4915
_reflns_number_total             5414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52634h.txt
_cod_data_source_block           compound-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 

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        2374.0(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd -0.018562(14) -0.128220(12) 0.058359(8) 0.01426(5) Uani 1 1 d .
Cl1 Cl 0.19405(8) -0.08455(9) 0.16343(5) 0.0323(2) Uani 1 1 d .
Cl2 Cl -0.15819(8) -0.16052(7) 0.15310(4) 0.02319(17) Uani 1 1 d .
Cl3 Cl -0.22435(8) -0.17594(8) -0.05508(5) 0.02517(17) Uani 1 1 d .
N1 N -0.0630(4) -0.3929(2) -0.08937(18) 0.0335(8) Uani 1 1 d .
H1 H -0.0983 -0.3416 -0.0701 0.080 Uiso 1 1 calc .
N2 N 0.3230(2) -0.0965(2) 0.01753(15) 0.0184(5) Uani 1 1 d .
H2 H 0.2817 -0.0531 0.0392 0.080 Uiso 1 1 calc .
O1 O 0.0567(2) -0.28533(19) 0.03665(14) 0.0250(5) Uani 1 1 d .
O2 O 0.0715(2) -0.05611(17) -0.03508(12) 0.0153(4) Uani 1 1 d .
O3 O 0.4291(5) 0.0198(5) 0.3070(3) 0.116(2) Uani 1 1 d D
C1 C -0.1331(6) -0.4398(3) -0.1526(2) 0.0494(14) Uani 1 1 d .
C2 C -0.0738(8) -0.5220(4) -0.1841(3) 0.072(2) Uani 1 1 d .
H2A H -0.1183 -0.5551 -0.2285 0.080 Uiso 1 1 calc .
C3 C 0.0464(9) -0.5540(4) -0.1514(3) 0.080(2) Uani 1 1 d .
H3A H 0.0825 -0.6097 -0.1733 0.080 Uiso 1 1 calc .
C4 C 0.1203(6) -0.5043(3) -0.0838(3) 0.0577(17) Uani 1 1 d .
C5 C 0.2448(7) -0.5317(4) -0.0463(4) 0.073(2) Uani 1 1 d .
H5 H 0.2865 -0.5877 -0.0644 0.080 Uiso 1 1 calc .
C6 C 0.3061(6) -0.4765(4) 0.0172(4) 0.0644(19) Uani 1 1 d .
H6 H 0.3896 -0.4956 0.0413 0.080 Uiso 1 1 calc .
C7 C 0.2460(4) -0.3904(3) 0.0476(3) 0.0438(12) Uani 1 1 d .
H7 H 0.2903 -0.3536 0.0905 0.080 Uiso 1 1 calc .
C8 C 0.1211(4) -0.3623(3) 0.0125(2) 0.0321(9) Uani 1 1 d .
C9 C 0.0592(5) -0.4202(3) -0.0535(2) 0.0370(11) Uani 1 1 d .
C10 C -0.2655(6) -0.4024(4) -0.1858(2) 0.0520(14) Uani 1 1 d .
H10A H -0.2827 -0.3391 -0.1592 0.080 Uiso 1 1 calc .
H10B H -0.3237 -0.4603 -0.1824 0.080 Uiso 1 1 calc .
H10C H -0.2761 -0.3836 -0.2372 0.080 Uiso 1 1 calc .
C11 C 0.4463(3) -0.1129(3) 0.04984(19) 0.0227(7) Uani 1 1 d .
C12 C 0.5136(3) -0.1842(3) 0.0140(2) 0.0286(8) Uani 1 1 d .
H12 H 0.5998 -0.1974 0.0354 0.080 Uiso 1 1 calc .
C13 C 0.4534(3) -0.2339(3) -0.0517(2) 0.0266(8) Uani 1 1 d .
H13 H 0.4994 -0.2806 -0.0744 0.080 Uiso 1 1 calc .
C14 C 0.3227(3) -0.2160(3) -0.08579(19) 0.0202(7) Uani 1 1 d .
C15 C 0.2536(4) -0.2641(3) -0.1535(2) 0.0245(7) Uani 1 1 d .
H15 H 0.2942 -0.3108 -0.1796 0.080 Uiso 1 1 calc .
C16 C 0.1266(3) -0.2416(3) -0.18064(19) 0.0231(7) Uani 1 1 d .
H16 H 0.0814 -0.2738 -0.2252 0.080 Uiso 1 1 calc .
C17 C 0.0622(3) -0.1703(3) -0.14248(17) 0.0180(6) Uani 1 1 d .
H17 H -0.0241 -0.1560 -0.1625 0.080 Uiso 1 1 calc .
C18 C 0.1263(3) -0.1219(2) -0.07585(17) 0.0147(6) Uani 1 1 d .
C19 C 0.2578(3) -0.1445(2) -0.04825(17) 0.0163(6) Uani 1 1 d .
C20 C 0.5043(3) -0.0550(3) 0.1214(2) 0.0318(8) Uani 1 1 d .
H20A H 0.4413 -0.0093 0.1341 0.080 Uiso 1 1 calc .
H20B H 0.5740 -0.0103 0.1160 0.080 Uiso 1 1 calc .
H20C H 0.5350 -0.1081 0.1602 0.080 Uiso 1 1 calc .
C21 C 0.4020(11) 0.1381(6) 0.2870(7) 0.139(5) Uani 1 1 d D
H21A H 0.3167 0.1460 0.2542 0.080 Uiso 1 1 calc .
H21B H 0.4076 0.1812 0.3316 0.080 Uiso 1 1 calc .
C22 C 0.4934(11) 0.1754(7) 0.2505(5) 0.113(3) Uani 1 1 d .
H22A H 0.4914 0.2542 0.2479 0.080 Uiso 1 1 calc .
H22B H 0.4738 0.1456 0.2009 0.080 Uiso 1 1 calc .
H22C H 0.5768 0.1516 0.2779 0.080 Uiso 1 1 calc .
H99 H 0.367(3) -0.0226(14) 0.287(3) 0.100 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'
Gd Gd -0.1653 3.9035 '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
O1 Gd1 O2 154.91(8) . 3
O1 Gd1 O2 86.54(8) . .
O2 Gd1 O2 68.79(8) 3 .
O1 Gd1 Cl2 107.86(6) . .
O2 Gd1 Cl2 96.29(5) 3 .
O2 Gd1 Cl2 164.41(5) . .
O1 Gd1 Cl1 90.87(7) . .
O2 Gd1 Cl1 93.90(6) 3 .
O2 Gd1 Cl1 90.91(6) . .
Cl2 Gd1 Cl1 94.72(3) . .
O1 Gd1 Cl3 86.59(7) . .
O2 Gd1 Cl3 87.09(6) 3 .
O2 Gd1 Cl3 85.76(6) . .
Cl2 Gd1 Cl3 89.09(3) . .
Cl1 Gd1 Cl3 175.92(3) . .
O1 Gd1 Gd1 120.39(6) . 3
O2 Gd1 Gd1 34.82(5) 3 3
O2 Gd1 Gd1 33.98(5) . 3
Cl2 Gd1 Gd1 130.96(2) . 3
Cl1 Gd1 Gd1 92.90(3) . 3
Cl3 Gd1 Gd1 85.65(2) . 3
C1 N1 C9 125.2(4) . .
C1 N1 H1 117.4 . .
C9 N1 H1 117.4 . .
C11 N2 C19 123.9(3) . .
C11 N2 H2 118.0 . .
C19 N2 H2 118.0 . .
C8 O1 Gd1 162.8(2) . .
C18 O2 Gd1 126.37(18) . 3
C18 O2 Gd1 121.52(18) . .
Gd1 O2 Gd1 111.21(8) 3 .
C21 O3 H99 113.1(16) . .
N1 C1 C2 116.8(6) . .
N1 C1 C10 119.7(4) . .
C2 C1 C10 123.5(5) . .
C3 C2 C1 121.2(6) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C2 C3 C4 121.7(4) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C5 C4 C9 118.2(5) . .
C5 C4 C3 125.7(5) . .
C9 C4 C3 116.2(6) . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 122.2(5) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C8 C7 C6 119.3(5) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
O1 C8 C7 124.0(4) . .
O1 C8 C9 118.3(4) . .
C7 C8 C9 117.7(4) . .
N1 C9 C4 118.8(5) . .
N1 C9 C8 118.6(3) . .
C4 C9 C8 122.5(5) . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 117.8(3) . .
N2 C11 C20 117.9(3) . .
C12 C11 C20 124.2(3) . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 121.4(3) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 124.8(3) . .
C15 C14 C19 118.5(3) . .
C13 C14 C19 116.6(3) . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 121.6(3) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C18 C17 C16 120.7(3) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
O2 C18 C17 124.4(3) . .
O2 C18 C19 118.0(3) . .
C17 C18 C19 117.6(3) . .
N2 C19 C18 118.3(3) . .
N2 C19 C14 119.6(3) . .
C18 C19 C14 122.0(3) . .
C11 C20 H20A 109.5 . .
C11 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C11 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 O3 108.0(7) . .
C22 C21 H21A 110.1 . .
O3 C21 H21A 110.1 . .
C22 C21 H21B 110.1 . .
O3 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.160(2) .
Gd1 O2 2.328(2) 3
Gd1 O2 2.378(2) .
Gd1 Cl2 2.6441(10) .
Gd1 Cl1 2.6550(13) .
Gd1 Cl3 2.6999(13) .
Gd1 Gd1 3.8832(6) 3
N1 C1 1.347(6) .
N1 C9 1.361(6) .
N1 H1 0.8600 .
N2 C11 1.332(4) .
N2 C19 1.371(4) .
N2 H2 0.8600 .
O1 C8 1.318(4) .
O2 C18 1.346(4) .
O2 Gd1 2.328(2) 3
O3 C21 1.498(11) .
O3 H99 0.852(10) .
C1 C2 1.400(7) .
C1 C10 1.481(8) .
C2 C3 1.345(10) .
C2 H2A 0.9300 .
C3 C4 1.433(9) .
C3 H3A 0.9300 .
C4 C5 1.390(9) .
C4 C9 1.416(5) .
C5 C6 1.368(10) .
C5 H5 0.9300 .
C6 C7 1.429(6) .
C6 H6 0.9300 .
C7 C8 1.385(6) .
C7 H7 0.9300 .
C8 C9 1.420(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.412(5) .
C11 C20 1.489(5) .
C12 C13 1.365(6) .
C12 H12 0.9300 .
C13 C14 1.412(5) .
C13 H13 0.9300 .
C14 C15 1.411(5) .
C14 C19 1.416(4) .
C15 C16 1.367(5) .
C15 H15 0.9300 .
C16 C17 1.419(5) .
C16 H16 0.9300 .
C17 C18 1.382(4) .
C17 H17 0.9300 .
C18 C19 1.413(4) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.419(13) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl3 0.86 2.49 3.325(3) 162.4 .
N2 H2 Cl1 0.86 2.75 3.373(3) 130.5 .
N2 H2 Cl3 0.86 2.89 3.609(3) 142.6 3
O3 H99 Cl1 0.852(10) 2.67(3) 3.413(5) 147(5) .
