#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031077.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_7031077
loop_
_publ_author_name
'Adhikary, Amit'
'Sheikh, Javeed Ahmad'
'Biswas, Soumava'
'Konar, Sanjit'
_publ_section_title
;
 Synthesis, crystal structure and study of magnetocaloric effect and
 single molecular magnetic behaviour in discrete lanthanide complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9334
_journal_page_last               9343
_journal_paper_doi               10.1039/c4dt00540f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C38 H42 Cl Gd3 N14 O12, 4(Cl), 10(H2 O)'
_chemical_formula_sum            'C38 H62 Cl5 Gd3 N14 O22'
_chemical_formula_weight         1716.0
_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                 96.649(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6915(13)
_cell_length_b                   16.9653(12)
_cell_length_c                   20.2970(14)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.40
_cell_volume                     6735.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.97
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   EMPIRICAL
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+94.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                5221
_reflns_number_total             5880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00540f2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7031076--7031079.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7031077
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
C1 C 0.1307(5) 0.3254(6) 0.6131(5) 0.083(4) Uani 1 1 d .
H1 H 0.1615 0.2858 0.6056 0.099 Uiso 1 1 calc R
C2 C 0.1454(8) 0.3718(10) 0.6677(7) 0.144(6) Uani 1 1 d .
H2 H 0.1847 0.3630 0.6968 0.173 Uiso 1 1 calc R
O5 O 0.0541(2) 0.1532(3) 0.2149(2) 0.0352(10) Uani 1 1 d .
H5A H 0.0699 0.1265 0.2487 0.053 Uiso 1 1 d R
H5B H 0.0867 0.1662 0.1930 0.053 Uiso 1 1 d R
O11 O 0.1711(3) 0.4906(4) 0.5368(4) 0.084(2) Uani 1 1 d G
H11A H 0.1357 0.4965 0.5566 0.126 Uiso 1 1 d G
H11B H 0.1716 0.4972 0.4971 0.126 Uiso 1 1 d G
O8 O 0.2832(6) 0.4070(8) 0.0152(4) 0.226(9) Uani 1 1 d G
H8A H 0.2489 0.4238 0.0359 0.339 Uiso 1 1 d G
H8B H 0.2861 0.3572 0.0199 0.339 Uiso 1 1 d G
C3 C 0.1021(7) 0.4306(10) 0.6790(7) 0.144(6) Uani 1 1 d .
H3 H 0.1112 0.4625 0.7162 0.173 Uiso 1 1 calc R
C4 C 0.0437(6) 0.4435(8) 0.6347(5) 0.104(4) Uani 1 1 d .
H4 H 0.0152 0.4864 0.6395 0.125 Uiso 1 1 calc R
C5 C 0.0293(6) 0.3892(8) 0.5824(5) 0.104(4) Uani 1 1 d .
C6 C -0.0300(4) 0.4013(6) 0.5333(4) 0.064(3) Uani 1 1 d .
H6 H -0.0655 0.4346 0.5417 0.076 Uiso 1 1 calc R
C7 C 0.0805(4) 0.1324(5) 0.5986(3) 0.0478(18) Uani 1 1 d .
H7 H 0.0373 0.1515 0.6043 0.057 Uiso 1 1 calc R
C8 C 0.1101(4) 0.0772(5) 0.6441(4) 0.053(2) Uani 1 1 d .
H8 H 0.0874 0.0596 0.6790 0.063 Uiso 1 1 calc R
C9 C 0.1748(4) 0.0496(5) 0.6354(4) 0.0493(19) Uani 1 1 d .
H9 H 0.1964 0.0130 0.6648 0.059 Uiso 1 1 calc R
C10 C 0.2071(3) 0.0769(4) 0.5825(3) 0.0369(15) Uani 1 1 d .
H10 H 0.2504 0.0589 0.5760 0.044 Uiso 1 1 calc R
C11 C 0.1731(3) 0.1319(4) 0.5393(3) 0.0304(13) Uani 1 1 d .
C12 C 0.2046(3) 0.1613(3) 0.4827(3) 0.0286(13) Uani 1 1 d .
H12 H 0.2481 0.1448 0.4753 0.034 Uiso 1 1 calc R
C13 C 0.1548(3) 0.2596(3) 0.3422(3) 0.0262(12) Uani 1 1 d .
C14 C 0.1772(3) 0.2919(4) 0.2807(3) 0.0288(12) Uani 1 1 d .
C15 C 0.2452(3) 0.3074(4) 0.2727(3) 0.0380(15) Uani 1 1 d .
H15 H 0.2799 0.2963 0.3065 0.046 Uiso 1 1 calc R
C16 C 0.2598(3) 0.3396(5) 0.2136(4) 0.0442(17) Uani 1 1 d .
H16 H 0.3047 0.3512 0.2074 0.053 Uiso 1 1 calc R
C17 C 0.2076(3) 0.3545(4) 0.1637(3) 0.0395(16) Uani 1 1 d .
H17 H 0.2166 0.3770 0.1238 0.047 Uiso 1 1 calc R
C18 C 0.1418(3) 0.3351(4) 0.1747(3) 0.0296(13) Uani 1 1 d .
C19 C 0.0824(3) 0.3376(4) 0.1216(3) 0.0277(13) Uani 1 1 d .
Cl1 Cl 0.0000 0.4238(2) 0.2500 0.0744(9) Uani 1 2 d S
Cl2 Cl 0.12804(19) 0.4794(3) 0.3319(2) 0.1274(14) Uani 1 1 d .
Cl3 Cl 0.0624(3) 0.0344(3) 0.9942(3) 0.0880(17) Uani 0.50 1 d P
Cl4 Cl 0.1020(4) 0.0315(3) 0.3114(3) 0.0870(16) Uani 0.50 1 d P
Gd1 Gd 0.0000 0.26995(2) 0.2500 0.02176(13) Uani 1 2 d S
Gd2 Gd 0.052968(14) 0.258952(17) 0.456102(14) 0.02539(12) Uani 1 1 d .
N1 N 0.0745(3) 0.3333(4) 0.5693(3) 0.0525(18) Uani 1 1 d .
N2 N -0.0313(3) 0.3646(4) 0.4786(3) 0.0400(14) Uani 1 1 d .
N3 N -0.0888(2) 0.3772(3) 0.4319(3) 0.0352(13) Uani 1 1 d .
N4 N 0.1102(3) 0.1596(3) 0.5473(3) 0.0358(12) Uani 1 1 d .
N5 N 0.1710(2) 0.2106(3) 0.4431(2) 0.0268(10) Uani 1 1 d .
N6 N 0.2018(3) 0.2347(3) 0.3881(3) 0.0286(11) Uani 1 1 d .
N7 N 0.1258(2) 0.3054(3) 0.2323(2) 0.0253(10) Uani 1 1 d .
O1 O 0.1165(2) 0.3789(3) 0.4478(3) 0.0439(12) Uani 1 1 d .
H1A H 0.1279 0.3831 0.4087 0.066 Uiso 1 1 d R
H1B H 0.1523 0.3778 0.4756 0.066 Uiso 1 1 d R
O2 O -0.0429(2) 0.2061(3) 0.5035(3) 0.0467(12) Uani 1 1 d .
H2A H -0.0454 0.2272 0.5411 0.070 Uiso 1 1 d R
H2B H -0.0379 0.1566 0.5082 0.070 Uiso 1 1 d R
O3 O 0.0324(2) 0.1265(3) 0.4134(2) 0.0375(10) Uani 1 1 d .
H3A H 0.0372 0.0940 0.4455 0.056 Uiso 1 1 d R
H3B H 0.0610 0.1159 0.3864 0.056 Uiso 1 1 d R
O4 O 0.08911(19) 0.2584(2) 0.3454(2) 0.0264(9) Uani 1 1 d .
O6 O 0.02936(18) 0.2971(2) 0.1335(2) 0.0273(9) Uani 1 1 d .
O7 O 0.1515(4) 0.1517(3) 0.1278(3) 0.085(2) Uani 1 1 d G
H7A H 0.1652 0.1444 0.0900 0.128 Uiso 1 1 d G
H7B H 0.1595 0.1106 0.1315 0.128 Uiso 1 1 d G
O9 O 0.2003(3) 0.6222(3) 0.3634(3) 0.114(3) Uani 1 1 d G
H9A H 0.1646 0.5943 0.3641 0.171 Uiso 1 1 d G
H9B H 0.1995 0.6445 0.3259 0.171 Uiso 1 1 d G
O10 O 0.0594(3) 0.8722(3) 0.3109(3) 0.087(2) Uani 1 1 d G
H10A H 0.0642 0.8327 0.3368 0.130 Uiso 1 1 d G
H10B H 0.0521 0.8563 0.2710 0.130 Uiso 1 1 d G
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'
Gd Gd -0.1653 3.9035 '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'
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
N1 C1 C2 124.2(8) . .
C3 C2 C1 119.0(9) . .
C2 C3 C4 119.9(10) . .
C3 C4 C5 117.6(9) . .
N1 C5 C4 121.9(8) . .
N1 C5 C6 117.3(7) . .
C4 C5 C6 119.9(8) . .
N2 C6 C5 117.5(7) . .
N4 C7 C8 124.1(7) . .
C9 C8 C7 117.5(7) . .
C8 C9 C10 119.7(7) . .
C9 C10 C11 118.6(6) . .
N4 C11 C10 122.4(6) . .
N4 C11 C12 117.1(5) . .
C10 C11 C12 120.5(6) . .
N5 C12 C11 118.7(5) . .
O4 C13 N6 125.7(6) . .
O4 C13 C14 116.3(5) . .
N6 C13 C14 117.9(5) . .
N7 C14 C15 122.4(6) . .
N7 C14 C13 114.0(5) . .
C15 C14 C13 123.6(5) . .
C16 C15 C14 118.4(6) . .
C15 C16 C17 120.0(6) . .
C18 C17 C16 118.0(6) . .
N7 C18 C17 123.3(5) . .
N7 C18 C19 113.2(5) . .
C17 C18 C19 123.2(6) . .
N3 C19 O6 126.1(5) 2 .
N3 C19 C18 118.4(5) 2 .
O6 C19 C18 115.5(5) . .
O5 Gd1 O5 68.5(2) . 2
O5 Gd1 O4 82.37(14) . .
O5 Gd1 O4 90.09(14) 2 .
O5 Gd1 O4 90.09(14) . 2
O5 Gd1 O4 82.37(14) 2 2
O4 Gd1 O4 170.89(19) . 2
O5 Gd1 O6 125.69(14) . 2
O5 Gd1 O6 73.50(15) 2 2
O4 Gd1 O6 60.10(13) . 2
O4 Gd1 O6 121.82(13) 2 2
O5 Gd1 O6 73.50(15) . .
O5 Gd1 O6 125.69(14) 2 .
O4 Gd1 O6 121.82(13) . .
O4 Gd1 O6 60.10(13) 2 .
O6 Gd1 O6 159.13(19) 2 .
O5 Gd1 Cl1 145.75(11) . .
O5 Gd1 Cl1 145.75(11) 2 .
O4 Gd1 Cl1 94.56(9) . .
O4 Gd1 Cl1 94.56(9) 2 .
O6 Gd1 Cl1 79.57(9) 2 .
O6 Gd1 Cl1 79.57(9) . .
O5 Gd1 N7 71.82(15) . .
O5 Gd1 N7 133.79(15) 2 .
O4 Gd1 N7 61.74(14) . .
O4 Gd1 N7 120.67(14) 2 .
O6 Gd1 N7 114.06(13) 2 .
O6 Gd1 N7 60.60(13) . .
Cl1 Gd1 N7 76.71(11) . .
O5 Gd1 N7 133.79(15) . 2
O5 Gd1 N7 71.82(15) 2 2
O4 Gd1 N7 120.67(14) . 2
O4 Gd1 N7 61.74(14) 2 2
O6 Gd1 N7 60.60(13) 2 2
O6 Gd1 N7 114.06(13) . 2
Cl1 Gd1 N7 76.71(11) . 2
N7 Gd1 N7 153.4(2) . 2
O6 Gd2 O2 84.81(16) 2 .
O6 Gd2 O1 91.73(16) 2 .
O2 Gd2 O1 141.93(18) . .
O6 Gd2 O3 84.75(15) 2 .
O2 Gd2 O3 71.90(18) . .
O1 Gd2 O3 145.63(17) . .
O6 Gd2 O4 62.75(13) 2 .
O2 Gd2 O4 134.34(16) . .
O1 Gd2 O4 74.23(16) . .
O3 Gd2 O4 73.82(15) . .
O6 Gd2 N5 124.49(14) 2 .
O2 Gd2 N5 134.78(17) . .
O1 Gd2 N5 76.90(16) . .
O3 Gd2 N5 77.15(16) . .
O4 Gd2 N5 61.85(14) . .
O6 Gd2 N2 62.67(15) 2 .
O2 Gd2 N2 68.1(2) . .
O1 Gd2 N2 76.69(18) . .
O3 Gd2 N2 129.63(17) . .
O4 Gd2 N2 116.04(17) . .
N5 Gd2 N2 152.82(18) . .
O6 Gd2 N1 124.56(16) 2 .
O2 Gd2 N1 83.2(2) . .
O1 Gd2 N1 67.7(2) . .
O3 Gd2 N1 139.9(2) . .
O4 Gd2 N1 141.2(2) . .
N5 Gd2 N1 101.10(17) . .
N2 Gd2 N1 62.63(17) . .
O6 Gd2 N4 154.29(16) 2 .
O2 Gd2 N4 76.87(17) . .
O1 Gd2 N4 113.80(17) . .
O3 Gd2 N4 72.58(16) . .
O4 Gd2 N4 119.67(15) . .
N5 Gd2 N4 62.72(17) . .
N2 Gd2 N4 124.08(18) . .
N1 Gd2 N4 71.38(19) . .
C1 N1 C5 116.9(7) . .
C1 N1 Gd2 124.8(5) . .
C5 N1 Gd2 118.0(5) . .
C6 N2 N3 116.7(5) . .
C6 N2 Gd2 124.0(4) . .
N3 N2 Gd2 118.7(4) . .
C19 N3 N2 109.8(5) 2 .
C7 N4 C11 117.7(6) . .
C7 N4 Gd2 125.0(4) . .
C11 N4 Gd2 117.2(4) . .
C12 N5 N6 116.8(5) . .
C12 N5 Gd2 124.2(4) . .
N6 N5 Gd2 118.9(3) . .
C13 N6 N5 109.3(5) . .
C18 N7 C14 117.8(5) . .
C18 N7 Gd1 121.8(3) . .
C14 N7 Gd1 120.4(4) . .
C13 O4 Gd2 116.4(4) . .
C13 O4 Gd1 125.5(4) . .
Gd2 O4 Gd1 117.83(15) . .
C19 O6 Gd2 119.6(4) . 2
C19 O6 Gd1 123.0(4) . .
Gd2 O6 Gd1 116.96(15) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(9) .
C1 C2 1.364(13) .
C2 C3 1.350(15) .
O5 Gd1 2.396(4) .
C3 C4 1.392(13) .
C4 C5 1.410(13) .
C5 N1 1.348(10) .
C5 C6 1.459(11) .
C6 N2 1.269(9) .
C7 N4 1.334(9) .
C7 C8 1.396(11) .
C8 C9 1.387(11) .
C9 C10 1.389(10) .
C10 C11 1.398(9) .
C11 N4 1.351(8) .
C11 C12 1.455(9) .
C12 N5 1.288(8) .
C13 O4 1.304(7) .
C13 N6 1.305(8) .
C13 C14 1.476(9) .
C14 N7 1.346(7) .
C14 C15 1.391(8) .
C15 C16 1.378(10) .
C16 C17 1.380(9) .
C17 C18 1.379(9) .
C18 N7 1.344(8) .
C18 C19 1.496(8) .
C19 N3 1.295(8) 2
C19 O6 1.297(7) .
Cl1 Gd1 2.610(4) .
Gd1 O5 2.396(4) 2
Gd1 O4 2.465(4) .
Gd1 O4 2.465(4) 2
Gd1 O6 2.541(4) 2
Gd1 O6 2.541(4) .
Gd1 N7 2.614(4) .
Gd1 N7 2.614(4) 2
Gd2 O6 2.381(4) 2
Gd2 O2 2.391(5) .
Gd2 O1 2.406(5) .
Gd2 O3 2.424(4) .
Gd2 O4 2.435(4) .
Gd2 N5 2.506(5) .
Gd2 N2 2.521(5) .
Gd2 N1 2.612(6) .
Gd2 N4 2.657(5) .
N2 N3 1.405(7) .
N3 C19 1.295(8) 2
N5 N6 1.393(7) .
O6 Gd2 2.381(4) 2
