#------------------------------------------------------------------------------
#$Date: 2018-08-12 07:25:40 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/28/7002881.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_7002881
loop_
_publ_author_name
'Chakraborty, Joy'
'Ray, Aurkie'
'Pilet, Guillaume'
'Chastanet, Guillaume'
'Luneau, Dominique'
'Ziessel, Raymond F.'
'Charbonnière, Loïc J.'
'Carrella, Luca'
'Rentschler, Eva'
'El Fallah, M. S.'
'Mitra, Samiran'
_publ_section_title
;
 Syntheses, characterisation, magnetism and photoluminescence of a
 homodinuclear Ln(III)-Schiff base family
;
_journal_coden_ASTM              DTARAF
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10263
_journal_page_last               10272
_journal_paper_doi               10.1039/b908910a
_journal_year                    2009
_chemical_formula_moiety         ' C36 H36 N8 Nd2 O10 '
_chemical_formula_sum            'C36 H36 N8 Nd2 O10'
_chemical_formula_weight         1029.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-02-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 110.732(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.911(5)
_cell_length_b                   11.938(5)
_cell_length_c                   13.960(5)
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      1
_cell_volume                     2012.3(14)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9886
_diffrn_reflns_theta_full        26.904
_diffrn_reflns_theta_max         33.205
_diffrn_reflns_theta_min         1.848
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      1.703
_exptl_crystal_description       ' rhombic '
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.005467
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.01 0.279 0.627
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0685
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0455
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4052
_reflns_number_total             6550
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            B908910A.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C36 H36 N8 Nd2 O10 '
_cod_database_code               7002881
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
_atom_site_attached_hydrogens
Nd1 Nd 0.019423(18) 0.159898(18) 0.025719(16) 0.0327 1.0000 Uani . . . . . .
N1 N 0.0866(3) 0.3143(4) 0.2067(3) 0.0419 1.0000 Uani . . . . . .
O2 O 0.0260(4) 0.3455(3) 0.1184(3) 0.0625 1.0000 Uani . . . . . .
O3 O 0.1167(4) 0.2143(3) 0.2151(3) 0.0629 1.0000 Uani . . . . . .
O4 O 0.1154(4) 0.3780(4) 0.2793(3) 0.0643 1.0000 Uani . . . . . .
O5 O 0.1932(3) 0.1566(3) 0.0276(3) 0.0507 1.0000 Uani . . . . . .
C6 C 0.2518(5) 0.1707(5) -0.0310(5) 0.0532 1.0000 Uani . . . . . .
C7 C 0.3587(6) 0.1214(6) -0.0027(6) 0.0691 1.0000 Uani . . . . . .
C8 C 0.4205(8) 0.1341(9) -0.0658(9) 0.0988 1.0000 Uani . . . . . .
C9 C 0.3811(11) 0.1948(11) -0.1563(11) 0.1335 1.0000 Uani . . . . . .
C10 C 0.2808(9) 0.2428(9) -0.1818(8) 0.1077 1.0000 Uani . . . . . .
C11 C 0.2119(7) 0.2330(6) -0.1231(6) 0.0658 1.0000 Uani . . . . . .
C12 C 0.1080(6) 0.2911(5) -0.1593(5) 0.0625 1.0000 Uani . . . . . .
N13 N 0.0303(4) 0.2861(4) -0.1223(4) 0.0514 1.0000 Uani . . . . . .
C14 C -0.0697(7) 0.3534(5) -0.1774(5) 0.0647 1.0000 Uani . . . . . .
C15 C -0.1362(6) 0.3751(5) -0.1116(5) 0.0628 1.0000 Uani . . . . . .
N16 N -0.1642(4) 0.2672(4) -0.0732(3) 0.0480 1.0000 Uani . . . . . .
C17 C -0.2333(5) 0.2792(6) -0.0098(5) 0.0615 1.0000 Uani . . . . . .
C18 C -0.2533(4) 0.1664(6) 0.0271(4) 0.0562 1.0000 Uani . . . . . .
N19 N -0.1460(3) 0.1154(4) 0.0885(3) 0.0444 1.0000 Uani . . . . . .
C20 C -0.1432(5) 0.0528(5) 0.1632(4) 0.0497 1.0000 Uani . . . . . .
C21 C -0.0453(4) -0.0038(4) 0.2304(4) 0.0463 1.0000 Uani . . . . . .
C22 C -0.0423(6) -0.0321(6) 0.3303(5) 0.0627 1.0000 Uani . . . . . .
C23 C 0.0499(7) -0.0802(7) 0.4010(5) 0.0769 1.0000 Uani . . . . . .
C24 C 0.1402(6) -0.1029(6) 0.3732(4) 0.0642 1.0000 Uani . . . . . .
C25 C 0.1378(5) -0.0792(4) 0.2751(4) 0.0470 1.0000 Uani . . . . . .
C26 C 0.0446(4) -0.0339(4) 0.2020(3) 0.0351 1.0000 Uani . . . . . .
O27 O 0.0421(3) -0.0196(3) 0.1052(2) 0.0356 1.0000 Uani . . . . . .
H262 H -0.1103 -0.0190 0.3487 0.0787 1.0000 Uiso . . . . . .
H263 H 0.0526 -0.0979 0.4725 0.0925 1.0000 Uiso . . . . . .
H264 H 0.2091 -0.1362 0.4252 0.0747 1.0000 Uiso . . . . . .
H265 H 0.2050 -0.0954 0.2563 0.0544 1.0000 Uiso . . . . . .
H181 H -0.3008 0.1736 0.0702 0.0634 1.0000 Uiso . . . . . .
H182 H -0.2924 0.1166 -0.0331 0.0634 1.0000 Uiso . . . . . .
H171 H -0.3055 0.3148 -0.0513 0.0683 1.0000 Uiso . . . . . .
H172 H -0.1942 0.3284 0.0505 0.0683 1.0000 Uiso . . . . . .
H151 H -0.2061 0.4157 -0.1519 0.0670 1.0000 Uiso . . . . . .
H152 H -0.0923 0.4232 -0.0518 0.0670 1.0000 Uiso . . . . . .
H141 H -0.0459 0.4265 -0.1990 0.0710 1.0000 Uiso . . . . . .
H142 H -0.1161 0.3116 -0.2405 0.0710 1.0000 Uiso . . . . . .
H112 H 0.3902 0.0772 0.0645 0.0929 1.0000 Uiso . . . . . .
H113 H 0.4967 0.0995 -0.0457 0.1314 1.0000 Uiso . . . . . .
H114 H 0.4245 0.2020 -0.2041 0.1823 1.0000 Uiso . . . . . .
H115 H 0.2517 0.2905 -0.2463 0.1423 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Nd ' -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514
137.9030 1.9849 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O27 . Nd1 . N19 . 69.15(13) yes
O27 . Nd1 . N16 . 128.69(13) yes
N19 . Nd1 . N16 . 65.47(15) yes
O27 . Nd1 . N13 . 149.16(13) yes
N19 . Nd1 . N13 . 131.25(15) yes
N16 . Nd1 . N13 . 65.83(16) yes
O27 . Nd1 . O5 . 91.23(13) yes
N19 . Nd1 . O5 . 157.16(14) yes
N16 . Nd1 . O5 . 137.11(15) yes
N13 . Nd1 . O5 . 71.53(15) yes
O27 . Nd1 . O3 . 79.27(12) yes
N19 . Nd1 . O3 . 82.36(15) yes
N16 . Nd1 . O3 . 116.05(14) yes
N13 . Nd1 . O3 . 121.71(15) yes
O5 . Nd1 . O3 . 82.54(16) yes
O27 . Nd1 . O2 . 124.61(12) yes
N19 . Nd1 . O2 . 83.79(16) yes
N16 . Nd1 . O2 . 72.77(13) yes
N13 . Nd1 . O2 . 84.16(15) yes
O5 . Nd1 . O2 . 98.98(16) yes
O27 . Nd1 . N1 . 102.07(11) yes
N19 . Nd1 . N1 . 82.54(13) yes
N16 . Nd1 . N1 . 94.67(13) yes
N13 . Nd1 . N1 . 103.45(14) yes
O5 . Nd1 . N1 . 90.64(14) yes
O27 . Nd1 . O27 2_555 71.32(11) yes
N19 . Nd1 . O27 2_555 91.37(12) yes
N16 . Nd1 . O27 2_555 86.91(12) yes
N13 . Nd1 . O27 2_555 84.01(13) yes
O5 . Nd1 . O27 2_555 93.27(13) yes
O3 . Nd1 . O2 . 49.02(12) yes
O3 . Nd1 . N1 . 24.41(12) yes
O2 . Nd1 . N1 . 24.61(11) yes
O3 . Nd1 . O27 2_555 150.21(11) yes
O2 . Nd1 . O27 2_555 159.32(11) yes
N1 . Nd1 . O27 2_555 172.38(11) yes
O4 . N1 . O3 . 121.8(5) yes
O4 . N1 . O2 . 122.1(5) yes
O3 . N1 . O2 . 116.2(4) yes
O4 . N1 . Nd1 . 178.6(4) yes
O3 . N1 . Nd1 . 58.6(2) yes
O2 . N1 . Nd1 . 57.6(2) yes
N1 . O2 . Nd1 . 97.8(3) yes
N1 . O3 . Nd1 . 97.0(3) yes
C6 . O5 . Nd1 . 142.3(4) yes
C11 . C6 . C7 . 118.4(6) yes
C11 . C6 . O5 . 122.1(6) yes
C7 . C6 . O5 . 119.5(6) yes
H112 . C7 . C8 . 120.241 no
H112 . C7 . C6 . 119.952 no
C8 . C7 . C6 . 119.8(8) yes
H113 . C8 . C9 . 118.192 no
H113 . C8 . C7 . 120.052 no
C9 . C8 . C7 . 121.8(9) yes
H114 . C9 . C10 . 119.548 no
H114 . C9 . C8 . 122.275 no
C10 . C9 . C8 . 118.2(8) yes
H115 . C10 . C11 . 116.668 no
H115 . C10 . C9 . 119.467 no
C11 . C10 . C9 . 123.9(9) yes
C12 . C11 . C6 . 124.7(6) yes
C12 . C11 . C10 . 117.3(7) yes
C6 . C11 . C10 . 118.0(8) yes
N13 . C12 . C11 . 127.1(6) yes
C14 . N13 . C12 . 115.3(5) yes
C14 . N13 . Nd1 . 116.3(4) yes
C12 . N13 . Nd1 . 128.1(4) yes
H142 . C14 . H141 . 108.545 no
H142 . C14 . C15 . 109.493 no
H141 . C14 . C15 . 109.902 no
H142 . C14 . N13 . 108.877 no
H141 . C14 . N13 . 108.802 no
C15 . C14 . N13 . 111.2(5) yes
H152 . C15 . H151 . 108.653 no
H152 . C15 . N16 . 109.477 no
H151 . C15 . N16 . 109.661 no
H152 . C15 . C14 . 109.384 no
H151 . C15 . C14 . 109.801 no
N16 . C15 . C14 . 109.8(5) yes
C17 . N16 . Nd1 . 111.1(3) yes
C17 . N16 . C15 . 114.2(5) yes
Nd1 . N16 . C15 . 108.9(3) yes
H172 . C17 . H171 . 108.960 no
H172 . C17 . C18 . 109.590 no
H171 . C17 . C18 . 110.021 no
H172 . C17 . N16 . 109.250 no
H171 . C17 . N16 . 109.383 no
C18 . C17 . N16 . 109.6(5) yes
H182 . C18 . H181 . 108.630 no
H182 . C18 . N19 . 109.381 no
H181 . C18 . N19 . 109.491 no
H182 . C18 . C17 . 109.882 no
H181 . C18 . C17 . 110.207 no
N19 . C18 . C17 . 109.2(5) yes
C20 . N19 . C18 . 117.7(5) yes
C20 . N19 . Nd1 . 126.9(4) yes
C18 . N19 . Nd1 . 115.3(4) yes
C21 . C20 . N19 . 124.7(5) yes
C26 . C21 . C22 . 118.6(5) yes
C26 . C21 . C20 . 124.0(4) yes
C22 . C21 . C20 . 117.4(5) yes
H262 . C22 . C23 . 119.513 no
H262 . C22 . C21 . 119.219 no
C23 . C22 . C21 . 121.2(6) yes
H263 . C23 . C24 . 120.099 no
H263 . C23 . C22 . 120.965 no
C24 . C23 . C22 . 118.9(5) yes
H264 . C24 . C25 . 119.694 no
H264 . C24 . C23 . 119.507 no
C25 . C24 . C23 . 120.8(6) yes
H265 . C25 . C26 . 119.084 no
H265 . C25 . C24 . 119.756 no
C26 . C25 . C24 . 121.2(6) yes
O27 . C26 . C25 . 119.6(4) yes
O27 . C26 . C21 . 121.5(4) yes
C25 . C26 . C21 . 118.9(4) yes
Nd1 . O27 . Nd1 2_555 108.68(11) yes
Nd1 . O27 . C26 . 122.4(2) yes
Nd1 2_555 O27 . C26 . 123.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 . O27 . 2.383(3) yes
Nd1 . N19 . 2.634(5) yes
Nd1 . N16 . 2.617(4) yes
Nd1 . N13 . 2.601(5) yes
Nd1 . O5 . 2.235(4) yes
Nd1 . O3 . 2.577(4) yes
Nd1 . O2 . 2.553(4) yes
Nd1 . N1 . 2.996(4) yes
Nd1 . O27 2_555 2.398(3) yes
N1 . O4 . 1.216(5) yes
N1 . O3 . 1.248(6) yes
N1 . O2 . 1.260(5) yes
O5 . C6 . 1.306(7) yes
C6 . C11 . 1.415(9) yes
C6 . C7 . 1.421(9) yes
C7 . H112 . 1.026 no
C7 . C8 . 1.391(11) yes
C8 . H113 . 1.011 no
C8 . C9 . 1.387(16) yes
C9 . H114 . 1.015 no
C9 . C10 . 1.344(16) yes
C10 . H115 . 1.019 no
C10 . C11 . 1.411(10) yes
C11 . C12 . 1.434(10) yes
C12 . N13 . 1.282(8) yes
N13 . C14 . 1.483(8) yes
C14 . H142 . 1.005 no
C14 . H141 . 1.006 no
C14 . C15 . 1.486(11) yes
C15 . H152 . 1.007 no
C15 . H151 . 1.003 no
C15 . N16 . 1.487(8) yes
N16 . C17 . 1.469(8) yes
C17 . H172 . 1.004 no
C17 . H171 . 1.002 no
C17 . C18 . 1.496(10) yes
C18 . H182 . 1.006 no
C18 . H181 . 1.004 no
C18 . N19 . 1.478(6) yes
N19 . C20 . 1.273(7) yes
C20 . C21 . 1.447(8) yes
C21 . C26 . 1.399(7) yes
C21 . C22 . 1.423(7) yes
C22 . H262 . 1.010 no
C22 . C23 . 1.375(10) yes
C23 . H263 . 1.009 no
C23 . C24 . 1.379(11) yes
C24 . H264 . 1.010 no
C24 . C25 . 1.387(8) yes
C25 . H265 . 1.010 no
C25 . C26 . 1.383(6) yes
C26 . O27 . 1.352(5) yes
