#------------------------------------------------------------------------------
#$Date: 2018-08-12 07:25:40 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/05/7030512.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_7030512
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 H38 N8 O10 Pr2'
_chemical_formula_sum            'C36 H38 N8 O10 Pr2'
_chemical_formula_weight         1024.56
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8085(4)
_cell_length_b                   11.9086(6)
_cell_length_c                   13.8970(5)
_cell_measurement_reflns_used    29377
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      1
_cell_volume                     1987.19(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30639
_diffrn_reflns_theta_full        36.971
_diffrn_reflns_theta_max         37.725
_diffrn_reflns_theta_min         1.864
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.47
_refine_diff_density_min         -2.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0657
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000862
_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:
0.867 0.992 0.673 0.301 0.160
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1223
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0600
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6217
_reflns_number_total             10558
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0528
_oxford_refine_ls_scale          0.1504(3)
_oxford_reflns_number_all        10538
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_duplicate_entry             7002882
_cod_data_source_file            b908910a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7030512
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
Pr1 Pr 0.51964(2) 0.16125(2) 0.527051(18) 0.0176 1.0000 Uani .
O27 O 0.5414(3) -0.0198(3) 0.6069(2) 0.0205 1.0000 Uani .
C26 C 0.5434(4) -0.0349(4) 0.7036(3) 0.0182 1.0000 Uani .
C25 C 0.6371(4) -0.0828(4) 0.7771(4) 0.0238 1.0000 Uani .
C24 C 0.6389(5) -0.1054(5) 0.8757(4) 0.0302 1.0000 Uani .
C23 C 0.5468(6) -0.0823(6) 0.9031(4) 0.0370 1.0000 Uani .
C22 C 0.4545(5) -0.0331(5) 0.8324(4) 0.0312 1.0000 Uani .
C21 C 0.4524(4) -0.0043(5) 0.7331(4) 0.0249 1.0000 Uani .
C20 C 0.3533(4) 0.0528(5) 0.6651(4) 0.0254 1.0000 Uani .
N19 N 0.3510(3) 0.1165(4) 0.5901(3) 0.0224 1.0000 Uani .
C18 C 0.2435(4) 0.1676(5) 0.5289(4) 0.0282 1.0000 Uani .
C17 C 0.2622(4) 0.2821(5) 0.4907(4) 0.0305 1.0000 Uani .
N16 N 0.3330(4) 0.2683(4) 0.4276(3) 0.0240 1.0000 Uani .
C15 C 0.3606(5) 0.3773(4) 0.3899(4) 0.0289 1.0000 Uani .
C14 C 0.4284(5) 0.3548(5) 0.3218(5) 0.0308 1.0000 Uani .
N13 N 0.5297(4) 0.2875(4) 0.3766(3) 0.0260 1.0000 Uani .
C12 C 0.6054(5) 0.2891(5) 0.3368(5) 0.0334 1.0000 Uani .
C11 C 0.7118(5) 0.2303(5) 0.3721(5) 0.0318 1.0000 Uani .
C10 C 0.7760(7) 0.2353(8) 0.3087(7) 0.0567 1.0000 Uani .
C9 C 0.8784(7) 0.1856(9) 0.3346(8) 0.0617 1.0000 Uani .
C8 C 0.9207(6) 0.1279(7) 0.4276(7) 0.0446 1.0000 Uani .
C7 C 0.8603(5) 0.1214(5) 0.4927(5) 0.0318 1.0000 Uani .
C6 C 0.7528(4) 0.1706(4) 0.4658(4) 0.0244 1.0000 Uani .
O5 O 0.6953(3) 0.1606(3) 0.5272(3) 0.0250 1.0000 Uani .
N1 N 0.5889(4) 0.3171(4) 0.7096(3) 0.0219 1.0000 Uani .
O3 O 0.5229(3) 0.3481(3) 0.6218(3) 0.0298 1.0000 Uani .
O2 O 0.6216(3) 0.2158(3) 0.7175(3) 0.0291 1.0000 Uani .
O4 O 0.6192(4) 0.3821(4) 0.7825(3) 0.0305 1.0000 Uani .
H251 H 0.6991 -0.0998 0.7596 0.0269 1.0000 Uiso R
H241 H 0.7023 -0.1364 0.9239 0.0351 1.0000 Uiso R
H231 H 0.5474 -0.0995 0.9684 0.0449 1.0000 Uiso R
H221 H 0.3924 -0.0184 0.8503 0.0389 1.0000 Uiso R
H201 H 0.2872 0.0429 0.6773 0.0309 1.0000 Uiso R
H181 H 0.1957 0.1749 0.5696 0.0321 1.0000 Uiso R
H182 H 0.2073 0.1198 0.4707 0.0319 1.0000 Uiso R
H171 H 0.2983 0.3303 0.5481 0.0339 1.0000 Uiso R
H172 H 0.1916 0.3148 0.4499 0.0339 1.0000 Uiso R
H151 H 0.4027 0.4241 0.4474 0.0308 1.0000 Uiso R
H152 H 0.2923 0.4151 0.3505 0.0307 1.0000 Uiso R
H141 H 0.4509 0.4262 0.3012 0.0349 1.0000 Uiso R
H142 H 0.3828 0.3144 0.2605 0.0347 1.0000 Uiso R
H121 H 0.5914 0.3331 0.2781 0.0392 1.0000 Uiso R
H101 H 0.7478 0.2735 0.2467 0.0729 1.0000 Uiso R
H91 H 0.9188 0.1900 0.2912 0.0811 1.0000 Uiso R
H81 H 0.9903 0.0936 0.4461 0.0572 1.0000 Uiso R
H71 H 0.8903 0.0841 0.5553 0.0391 1.0000 Uiso R
H27 H 0.2950 0.2275 0.3731 0.0330 1.0000 Uiso R
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
Pr -0.2180 2.8214 22.0440 2.7739 19.6697 0.2221 12.3856 16.7669 2.8243 143.6440
2.0583 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O27 2_656 Pr1 O27 71.64(12) yes
O27 2_656 Pr1 N19 91.81(13) yes
O27 . Pr1 N19 69.09(13) yes
O27 2_656 Pr1 N16 86.70(12) yes
O27 . Pr1 N16 128.01(13) yes
N19 . Pr1 N16 64.92(14) yes
O27 2_656 Pr1 N13 83.03(13) yes
O27 . Pr1 N13 149.03(14) yes
N19 . Pr1 N13 130.70(14) yes
N16 . Pr1 N13 65.85(15) yes
O27 2_656 Pr1 O5 93.06(13) yes
O27 . Pr1 O5 92.35(13) yes
N19 . Pr1 O5 158.17(13) yes
N16 . Pr1 O5 136.61(14) yes
N13 . Pr1 O5 71.06(14) yes
O27 2_656 Pr1 O3 158.99(11) yes
O27 . Pr1 O3 124.17(12) yes
N19 . Pr1 O3 82.83(14) yes
N16 . Pr1 O3 72.61(12) yes
N13 . Pr1 O3 85.15(14) yes
O27 2_656 Pr1 O2 150.33(12) yes
O27 . Pr1 O2 79.43(12) yes
N19 . Pr1 O2 83.80(14) yes
N16 . Pr1 O2 117.17(13) yes
N13 . Pr1 O2 121.65(14) yes
O5 . Pr1 O3 99.44(14) yes
O5 . Pr1 O2 81.45(14) yes
O3 . Pr1 O2 49.46(12) yes
Pr1 2_656 O27 Pr1 108.36(12) yes
Pr1 2_656 O27 C26 124.1(3) yes
Pr1 . O27 C26 122.7(3) yes
O27 . C26 C25 119.7(4) yes
O27 . C26 C21 121.6(4) yes
C25 . C26 C21 118.7(4) yes
C26 . C25 C24 120.9(5) yes
C26 . C25 H251 119.5 no
C24 . C25 H251 119.5 no
C25 . C24 C23 120.6(5) yes
C25 . C24 H241 119.8 no
C23 . C24 H241 119.6 no
C24 . C23 C22 119.3(5) yes
C24 . C23 H231 120.4 no
C22 . C23 H231 120.3 no
C23 . C22 C21 121.3(6) yes
C23 . C22 H221 119.5 no
C21 . C22 H221 119.2 no
C22 . C21 C26 118.9(5) yes
C22 . C21 C20 117.5(5) yes
C26 . C21 C20 123.5(4) yes
C21 . C20 N19 124.8(5) yes
C21 . C20 H201 117.8 no
N19 . C20 H201 117.4 no
Pr1 . N19 C20 126.7(3) yes
Pr1 . N19 C18 115.5(3) yes
C20 . N19 C18 117.8(4) yes
N19 . C18 C17 110.1(4) yes
N19 . C18 H181 110.6 no
C17 . C18 H181 109.4 no
N19 . C18 H182 108.7 no
C17 . C18 H182 109.1 no
H181 . C18 H182 109.0 no
C18 . C17 N16 108.2(4) yes
C18 . C17 H171 109.7 no
N16 . C17 H171 110.0 no
C18 . C17 H172 109.8 no
N16 . C17 H172 109.9 no
H171 . C17 H172 109.1 no
Pr1 . N16 C17 112.1(3) yes
Pr1 . N16 C15 108.9(3) yes
C17 . N16 C15 112.5(4) yes
Pr1 . N16 H27 108.1 no
C17 . N16 H27 107.4 no
C15 . N16 H27 107.6 no
N16 . C15 C14 108.9(4) yes
N16 . C15 H151 110.0 no
C14 . C15 H151 110.0 no
N16 . C15 H152 109.1 no
C14 . C15 H152 109.3 no
H151 . C15 H152 109.5 no
C15 . C14 N13 111.3(4) yes
C15 . C14 H141 108.7 no
N13 . C14 H141 109.1 no
C15 . C14 H142 109.5 no
N13 . C14 H142 109.4 no
H141 . C14 H142 108.8 no
C14 . N13 Pr1 116.2(4) yes
C14 . N13 C12 115.5(5) yes
Pr1 . N13 C12 127.8(4) yes
N13 . C12 C11 127.7(5) yes
N13 . C12 H121 116.3 no
C11 . C12 H121 116.0 no
C12 . C11 C10 116.9(6) yes
C12 . C11 C6 123.7(5) yes
C10 . C11 C6 119.3(6) yes
C11 . C10 C9 122.4(7) yes
C11 . C10 H101 118.7 no
C9 . C10 H101 118.9 no
C10 . C9 C8 119.0(7) yes
C10 . C9 H91 120.6 no
C8 . C9 H91 120.4 no
C9 . C8 C7 120.5(7) yes
C9 . C8 H81 119.8 no
C7 . C8 H81 119.7 no
C8 . C7 C6 121.1(6) yes
C8 . C7 H71 119.6 no
C6 . C7 H71 119.3 no
C7 . C6 C11 117.7(5) yes
C7 . C6 O5 120.2(5) yes
C11 . C6 O5 122.2(5) yes
C6 . O5 Pr1 141.8(3) yes
O3 . N1 O2 116.6(4) yes
O3 . N1 O4 121.5(4) yes
O2 . N1 O4 121.9(4) yes
Pr1 . O3 N1 97.3(3) yes
Pr1 . O2 N1 96.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 O27 2_656 2.429(3) yes
Pr1 O27 . 2.396(4) yes
Pr1 N19 . 2.653(4) yes
Pr1 N16 . 2.636(4) yes
Pr1 N13 . 2.615(4) yes
Pr1 O5 . 2.249(3) yes
Pr1 O3 . 2.578(4) yes
Pr1 O2 . 2.594(4) yes
O27 C26 . 1.349(5) yes
C26 C25 . 1.398(7) yes
C26 C21 . 1.411(7) yes
C25 C24 . 1.389(7) yes
C25 H251 . 0.930 no
C24 C23 . 1.387(9) yes
C24 H241 . 0.931 no
C23 C22 . 1.377(9) yes
C23 H231 . 0.927 no
C22 C21 . 1.413(7) yes
C22 H221 . 0.928 no
C21 C20 . 1.460(7) yes
C20 N19 . 1.281(7) yes
C20 H201 . 0.926 no
N19 C18 . 1.475(6) yes
C18 C17 . 1.512(9) yes
C18 H181 . 0.972 no
C18 H182 . 0.964 no
C17 N16 . 1.474(7) yes
C17 H171 . 0.961 no
C17 H172 . 0.966 no
N16 C15 . 1.488(7) yes
N16 H27 . 0.890 no
C15 C14 . 1.515(9) yes
C15 H151 . 0.970 no
C15 H152 . 0.966 no
C14 N13 . 1.489(7) yes
C14 H141 . 0.973 no
C14 H142 . 0.975 no
N13 C12 . 1.273(8) yes
C12 C11 . 1.457(9) yes
C12 H121 . 0.933 no
C11 C10 . 1.399(9) yes
C11 C6 . 1.414(8) yes
C10 C9 . 1.368(12) yes
C10 H101 . 0.929 no
C9 C8 . 1.396(12) yes
C9 H91 . 0.923 no
C8 C7 . 1.383(9) yes
C8 H81 . 0.931 no
C7 C6 . 1.421(8) yes
C7 H71 . 0.932 no
C6 O5 . 1.313(6) yes
N1 O3 . 1.274(5) yes
N1 O2 . 1.269(6) yes
N1 O4 . 1.226(6) yes
