#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510492.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_4510492
loop_
_publ_author_name
'Ghosh, Soumavo'
'Ida, Yumi'
'Ishida, Takayuki'
'Ghosh, Ashutosh'
_publ_section_title
;
 Linker Stoichiometry-Controlled Stepwise Supramolecular Growth of a
 Flexible Cu2Tb Single Molecule Magnet from Monomer to Dimer to
 One-Dimensional Chain
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2588
_journal_paper_doi               10.1021/cg500290m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C44 H40 Cu2 N9 O13 Tb, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C45 H48 Cu2 N9 O16 Tb'
_chemical_formula_weight         1256.93
_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                 112.697(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.369(10)
_cell_length_b                   25.744(17)
_cell_length_c                   15.842(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.58
_cell_volume                     5783(8)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12680
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flack
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.421
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0698
_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)+(0.1433P)²+28.7684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                3565
_reflns_number_total             4936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500290m_si_002.cif
_cod_data_source_block           3
_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/ACS/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 4510490--4510492.cif.
;
_cod_original_cell_volume        5782(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510492
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.85594(2) 0.2500 0.0564(3) Uani 1 2 d S . .
Cu1 Cu 0.70492(7) 0.90517(4) 0.39867(8) 0.0579(4) Uani 1 1 d . . .
O2 O 0.6623(4) 0.8386(2) 0.3321(5) 0.0635(17) Uani 1 1 d . . .
O1 O 0.6031(4) 0.9293(2) 0.2851(4) 0.0548(15) Uani 1 1 d . . .
O6 O 0.5103(5) 0.7671(3) 0.3209(6) 0.0741(19) Uani 1 1 d . . .
C11 C 0.8107(9) 0.8249(5) 0.5115(10) 0.084(3) Uani 1 1 d . . .
H11 H 0.8475 0.8111 0.5684 0.101 Uiso 1 1 calc R . .
C1 C 0.6025(7) 0.9769(3) 0.2518(7) 0.058(2) Uani 1 1 d . . .
N4 N 0.4732(10) 0.8589(5) 0.4322(10) 0.102(4) Uani 1 1 d . . .
C10 C 0.8043(11) 0.8939(6) 0.6041(10) 0.101(4) Uani 1 1 d . . .
H10A H 0.7502 0.8911 0.6210 0.122 Uiso 1 1 calc R . .
H10B H 0.8554 0.8745 0.6489 0.122 Uiso 1 1 calc R . .
N2 N 0.7801(6) 0.8689(4) 0.5135(7) 0.077(3) Uani 1 1 d . . .
O4 O 0.5395(9) 0.8674(4) 0.4195(9) 0.117(4) Uani 1 1 d . . .
C2 C 0.5543(8) 0.9850(4) 0.1585(9) 0.074(3) Uani 1 1 d . . .
H2 H 0.5287 0.9564 0.1212 0.088 Uiso 1 1 calc R . .
C16 C 0.7154(9) 0.7665(4) 0.2754(11) 0.090(4) Uani 1 1 d . . .
H16 H 0.6668 0.7709 0.2184 0.108 Uiso 1 1 calc R . .
C17 C 0.7243(7) 0.8002(3) 0.3466(10) 0.075(3) Uani 1 1 d . . .
N1 N 0.7155(6) 0.9746(4) 0.4558(7) 0.077(3) Uani 1 1 d . . .
C12 C 0.7987(8) 0.7922(4) 0.4364(11) 0.084(4) Uani 1 1 d . . .
N5 N 0.5000 0.7402(4) 0.2500 0.074(4) Uani 1 2 d S . .
C6 C 0.6479(8) 1.0189(4) 0.3077(11) 0.083(4) Uani 1 1 d . . .
O7 O 0.5000 0.6942(4) 0.2500 0.106(4) Uani 1 2 d S . .
C7 C 0.6930(9) 1.0156(5) 0.4062(10) 0.082(3) Uani 1 1 d . . .
H7 H 0.7075 1.0471 0.4374 0.099 Uiso 1 1 calc R . .
C13 C 0.8623(12) 0.7495(6) 0.4451(12) 0.110(5) Uani 1 1 d . . .
H13 H 0.9127 0.7451 0.5009 0.132 Uiso 1 1 calc R . .
C3 C 0.5424(10) 1.0349(5) 0.1180(11) 0.091(4) Uani 1 1 d . . .
H3 H 0.5061 1.0407 0.0564 0.109 Uiso 1 1 calc R . .
C9 C 0.8320(12) 0.9484(8) 0.6098(11) 0.118(5) Uani 1 1 d . . .
H9A H 0.8826 0.9521 0.5879 0.142 Uiso 1 1 calc R . .
H9B H 0.8560 0.9592 0.6733 0.142 Uiso 1 1 calc R . .
C15 C 0.7796(11) 0.7260(6) 0.2895(14) 0.124(6) Uani 1 1 d . . .
H15 H 0.7754 0.7044 0.2410 0.149 Uiso 1 1 calc R . .
C5 C 0.6356(12) 1.0684(5) 0.2674(14) 0.108(5) Uani 1 1 d . . .
H5 H 0.6605 1.0968 0.3053 0.130 Uiso 1 1 calc R . .
C8 C 0.7512(11) 0.9836(6) 0.5545(10) 0.106(5) Uani 1 1 d . . .
H8A H 0.6999 0.9788 0.5751 0.127 Uiso 1 1 calc R . .
H8B H 0.7719 1.0194 0.5667 0.127 Uiso 1 1 calc R . .
C4 C 0.5922(13) 1.0767(5) 0.1814(16) 0.112(5) Uani 1 1 d . . .
H4 H 0.5922 1.1100 0.1586 0.134 Uiso 1 1 calc R . .
O5 O 0.4602(11) 0.8568(7) 0.5043(10) 0.180(7) Uani 1 1 d . . .
C14 C 0.8538(14) 0.7171(7) 0.3805(18) 0.152(9) Uani 1 1 d . . .
H14 H 0.8939 0.6886 0.3911 0.183 Uiso 1 1 calc R . .
O3 O 0.4049(8) 0.8508(5) 0.3556(8) 0.124(4) Uani 1 1 d . . .
N3 N 0.8223(6) 0.9167(3) 0.3407(7) 0.071(2) Uani 1 1 d . . .
C22 C 0.8045(7) 0.9034(4) 0.2545(9) 0.073(3) Uani 1 1 d . . .
H22 H 0.7435 0.8934 0.2175 0.087 Uiso 1 1 calc R . .
C18 C 0.9098(9) 0.9311(7) 0.3902(11) 0.106(5) Uani 1 1 d . . .
H18 H 0.9240 0.9412 0.4505 0.127 Uiso 1 1 calc R . .
C20 C 0.9628(7) 0.9183(4) 0.2701(8) 0.062(2) Uani 1 1 d . . .
C19 C 0.9820(8) 0.9321(6) 0.3577(10) 0.096(4) Uani 1 1 d . . .
H19 H 1.0426 0.9422 0.3958 0.115 Uiso 1 1 calc R . .
C21 C 0.8712(7) 0.9036(4) 0.2183(8) 0.074(3) Uani 1 1 d . . .
H21 H 0.8550 0.8938 0.1576 0.089 Uiso 1 1 calc R . .
O50A O 0.723(2) 1.1476(11) 0.492(2) 0.141(10) Uani 0.51 1 d P . .
C60A C 1.099(4) 0.8789(17) 0.599(4) 0.19(2) Uiso 0.25 1 d PD A 1
H60A H 1.1503 0.8824 0.6574 0.281 Uiso 0.25 1 calc PR A 1
H60B H 1.0409 0.8872 0.6044 0.281 Uiso 0.25 1 calc PR A 1
H60C H 1.1091 0.9021 0.5559 0.281 Uiso 0.25 1 calc PR A 1
O60A O 1.096(4) 0.8265(17) 0.567(4) 0.143(17) Uiso 0.25 1 d PD A 1
H60D H 1.0678 0.8257 0.5116 0.214 Uiso 0.25 1 calc PR A 1
C60B C 1.099(4) 0.8789(17) 0.599(4) 0.19(2) Uiso 0.25 1 d PD B 2
H60E H 1.1182 0.8519 0.6443 0.281 Uiso 0.25 1 calc PR B 2
H60F H 1.1504 0.8864 0.5800 0.281 Uiso 0.25 1 calc PR B 2
H60G H 1.0455 0.8675 0.5469 0.281 Uiso 0.25 1 calc PR B 2
O60B O 1.076(5) 0.924(2) 0.636(4) 0.18(2) Uiso 0.25 1 d PD B 2
H60H H 1.0326 0.9179 0.6529 0.273 Uiso 0.25 1 calc PR B 2
O50B O 0.669(8) 1.169(4) 0.479(8) 0.45(6) Uiso 0.49 1 d P . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O2 Tb1 O2 158.3(3) 2_655 .
O2 Tb1 O1 137.7(2) 2_655 .
O2 Tb1 O1 63.7(2) . .
O2 Tb1 O1 63.7(2) 2_655 2_655
O2 Tb1 O1 137.7(2) . 2_655
O1 Tb1 O1 75.5(3) . 2_655
O2 Tb1 O6 73.3(2) 2_655 2_655
O2 Tb1 O6 86.9(2) . 2_655
O1 Tb1 O6 137.9(2) . 2_655
O1 Tb1 O6 133.6(2) 2_655 2_655
O2 Tb1 O6 86.9(2) 2_655 .
O2 Tb1 O6 73.3(2) . .
O1 Tb1 O6 133.6(2) . .
O1 Tb1 O6 137.9(2) 2_655 .
O6 Tb1 O6 50.2(4) 2_655 .
O2 Tb1 O4 70.7(3) 2_655 2_655
O2 Tb1 O4 112.0(3) . 2_655
O1 Tb1 O4 91.2(3) . 2_655
O1 Tb1 O4 78.2(3) 2_655 2_655
O6 Tb1 O4 71.7(3) 2_655 2_655
O6 Tb1 O4 121.7(3) . 2_655
O2 Tb1 O4 112.0(3) 2_655 .
O2 Tb1 O4 70.7(3) . .
O1 Tb1 O4 78.2(3) . .
O1 Tb1 O4 91.2(3) 2_655 .
O6 Tb1 O4 121.7(3) 2_655 .
O6 Tb1 O4 71.7(3) . .
O4 Tb1 O4 166.6(4) 2_655 .
O2 Tb1 O3 111.7(3) 2_655 2_655
O2 Tb1 O3 67.1(3) . 2_655
O1 Tb1 O3 72.8(3) . 2_655
O1 Tb1 O3 112.1(3) 2_655 2_655
O6 Tb1 O3 67.9(3) 2_655 2_655
O6 Tb1 O3 106.5(3) . 2_655
O4 Tb1 O3 44.9(4) 2_655 2_655
O4 Tb1 O3 136.1(4) . 2_655
O2 Tb1 O3 67.1(3) 2_655 .
O2 Tb1 O3 111.7(3) . .
O1 Tb1 O3 112.1(3) . .
O1 Tb1 O3 72.8(3) 2_655 .
O6 Tb1 O3 106.5(3) 2_655 .
O6 Tb1 O3 67.9(3) . .
O4 Tb1 O3 136.1(4) 2_655 .
O4 Tb1 O3 44.9(4) . .
O3 Tb1 O3 174.2(5) 2_655 .
O2 Tb1 Cu1 163.18(17) 2_655 .
O2 Tb1 Cu1 35.36(16) . .
O1 Tb1 Cu1 35.18(15) . .
O1 Tb1 Cu1 102.85(15) 2_655 .
O6 Tb1 Cu1 122.20(17) 2_655 .
O6 Tb1 Cu1 98.54(18) . .
O4 Tb1 Cu1 118.3(3) 2_655 .
O4 Tb1 Cu1 55.8(3) . .
O3 Tb1 Cu1 82.2(3) 2_655 .
O3 Tb1 Cu1 100.0(3) . .
O2 Tb1 Cu1 35.36(16) 2_655 2_655
O2 Tb1 Cu1 163.18(17) . 2_655
O1 Tb1 Cu1 102.85(15) . 2_655
O1 Tb1 Cu1 35.18(15) 2_655 2_655
O6 Tb1 Cu1 98.54(18) 2_655 2_655
O6 Tb1 Cu1 122.20(18) . 2_655
O4 Tb1 Cu1 55.8(3) 2_655 2_655
O4 Tb1 Cu1 118.3(3) . 2_655
O3 Tb1 Cu1 100.0(3) 2_655 2_655
O3 Tb1 Cu1 82.2(3) . 2_655
Cu1 Tb1 Cu1 135.80(6) . 2_655
N2 Cu1 O1 164.8(3) . .
N2 Cu1 N1 95.2(5) . .
O1 Cu1 N1 91.7(4) . .
N2 Cu1 O2 92.1(4) . .
O1 Cu1 O2 78.7(3) . .
N1 Cu1 O2 166.6(3) . .
N2 Cu1 N3 99.0(4) . .
O1 Cu1 N3 93.6(3) . .
N1 Cu1 N3 97.2(3) . .
O2 Cu1 N3 92.7(3) . .
N2 Cu1 Tb1 121.6(3) . .
O1 Cu1 Tb1 44.17(17) . .
N1 Cu1 Tb1 123.3(3) . .
O2 Cu1 Tb1 43.64(17) . .
N3 Cu1 Tb1 115.3(3) . .
C17 O2 Cu1 118.8(6) . .
C17 O2 Tb1 140.1(6) . .
Cu1 O2 Tb1 101.0(2) . .
C1 O1 Cu1 122.1(6) . .
C1 O1 Tb1 137.1(6) . .
Cu1 O1 Tb1 100.6(2) . .
N5 O6 Tb1 97.8(6) . .
N2 C11 C12 130.1(13) . .
O1 C1 C2 118.5(9) . .
O1 C1 C6 122.2(10) . .
C2 C1 C6 119.3(10) . .
O4 N4 O5 130.5(16) . .
O4 N4 O3 109.1(16) . .
O5 N4 O3 120.4(15) . .
C9 C10 N2 115.8(12) . .
C11 N2 C10 117.9(11) . .
C11 N2 Cu1 120.3(9) . .
C10 N2 Cu1 121.7(9) . .
N4 O4 Tb1 107.6(12) . .
C1 C2 C3 122.7(11) . .
C17 C16 C15 119.8(14) . .
O2 C17 C16 119.0(12) . .
O2 C17 C12 120.9(11) . .
C16 C17 C12 120.0(10) . .
C7 N1 C8 115.3(11) . .
C7 N1 Cu1 120.5(9) . .
C8 N1 Cu1 124.2(10) . .
C11 C12 C13 120.7(13) . .
C11 C12 C17 122.6(10) . .
C13 C12 C17 116.7(13) . .
O7 N5 O6 122.9(5) . 2_655
O7 N5 O6 122.9(5) . .
O6 N5 O6 114.1(11) 2_655 .
C1 C6 C5 117.7(14) . .
C1 C6 C7 123.5(11) . .
C5 C6 C7 117.9(13) . .
N1 C7 C6 127.9(11) . .
C14 C13 C12 124.1(16) . .
C2 C3 C4 114.4(14) . .
C10 C9 C8 112.6(14) . .
C16 C15 C14 120.5(15) . .
C4 C5 C6 123.9(15) . .
N1 C8 C9 114.1(12) . .
C5 C4 C3 121.6(13) . .
C13 C14 C15 118.7(14) . .
N4 O3 Tb1 98.2(10) . .
C18 N3 C22 116.2(9) . .
C18 N3 Cu1 124.4(9) . .
C22 N3 Cu1 119.1(7) . .
N3 C22 C21 123.0(11) . .
N3 C18 C19 124.0(13) . .
C19 C20 C21 116.9(10) . .
C19 C20 C20 122.2(11) . 2_755
C21 C20 C20 120.9(12) . 2_755
C20 C19 C18 119.1(11) . .
C22 C21 C20 120.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.368(6) 2_655
Tb1 O2 2.368(6) .
Tb1 O1 2.388(6) .
Tb1 O1 2.388(6) 2_655
Tb1 O6 2.525(7) 2_655
Tb1 O6 2.525(7) .
Tb1 O4 2.532(13) 2_655
Tb1 O4 2.532(13) .
Tb1 O3 2.615(12) 2_655
Tb1 O3 2.615(12) .
Tb1 Cu1 3.369(2) .
Tb1 Cu1 3.369(2) 2_655
Cu1 N2 1.974(10) .
Cu1 O1 1.975(6) .
Cu1 N1 1.983(10) .
Cu1 O2 1.986(7) .
Cu1 N3 2.338(8) .
O2 C17 1.330(11) .
O1 C1 1.333(11) .
O6 N5 1.276(9) .
C11 N2 1.232(15) .
C11 C12 1.410(19) .
C1 C2 1.390(16) .
C1 C6 1.401(15) .
N4 O4 1.133(15) .
N4 O5 1.234(19) .
N4 O3 1.278(16) .
C10 C9 1.46(2) .
C10 N2 1.482(18) .
C2 C3 1.416(15) .
C16 C17 1.388(18) .
C16 C15 1.392(18) .
C17 C12 1.455(19) .
N1 C7 1.280(17) .
N1 C8 1.462(17) .
C12 C13 1.443(18) .
N5 O7 1.182(15) .
N5 O6 1.276(9) 2_655
C6 C5 1.405(18) .
C6 C7 1.44(2) .
C13 C14 1.29(3) .
C3 C4 1.47(2) .
C9 C8 1.51(2) .
C15 C14 1.47(3) .
C5 C4 1.28(2) .
N3 C18 1.323(16) .
N3 C22 1.329(15) .
C22 C21 1.353(15) .
C18 C19 1.392(17) .
C20 C19 1.350(17) .
C20 C21 1.380(15) .
C20 C20 1.510(19) 2_755
O50A O50B 0.95(11) .
C60A O60A 1.43(2) .
C60B O60B 1.42(2) .
