#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/11/7031122.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_7031122
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Mallet-Ladeira, Sonia'
'Vendier, Laure'
'Garcia-Tojal, Javier'
'Banet, Luisa Lopez'
_publ_section_title
;
 Antiferromagnetic Cu-Gd interactions through an oxime bridge.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11388
_journal_page_last               11396
_journal_paper_doi               10.1039/c4dt01139b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H38 Cu2 N6 O4 '
_chemical_formula_sum            'C30 H38 Cu2 N6 O4'
_chemical_formula_weight         673.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90.651(9)
_cell_angle_beta                 108.055(10)
_cell_angle_gamma                100.708(9)
_cell_formula_units_Z            1
_cell_length_a                   7.6254(8)
_cell_length_b                   9.6654(10)
_cell_length_c                   10.4451(12)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    180
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     717.22(14)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ & ω scans'
_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       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         26.931
_diffrn_reflns_theta_min         2.867
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.0000638
_refine_ls_shift/su_mean         0.0000084
_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: 
 15.4 -9.33 12.8 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0578
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1898
_reflns_number_total             2619
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0517
_oxford_reflns_number_all        2610
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4dt01139b3.cif
_cod_data_source_block           cpd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 7031122--7031124.cif.
;
_cod_original_cell_volume        717.21(14)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H38 Cu2 N6 O4 '
_cod_database_code               7031122
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  93,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 133,X'S) H   ( 132,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 151,X'S) H   ( 153,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
C1 C 0.4548(7) 0.6870(6) 0.3102(5) 0.0221 1.0000 Uani .
C2 C 0.5387(8) 0.8303(6) 0.3165(6) 0.0269 1.0000 Uani .
C3 C 0.5648(8) 0.8920(6) 0.2031(6) 0.0295 1.0000 Uani .
C4 C 0.5087(8) 0.8155(6) 0.0795(6) 0.0278 1.0000 Uani .
C5 C 0.4257(8) 0.6749(6) 0.0700(6) 0.0268 1.0000 Uani .
C6 C 0.3943(7) 0.6071(6) 0.1838(5) 0.0235 1.0000 Uani .
C7 C 0.3020(7) 0.4607(6) 0.1605(5) 0.0237 1.0000 Uani .
C8 C 0.1489(8) 0.2370(6) 0.2160(6) 0.0246 1.0000 Uani .
C9 C 0.0419(8) 0.1973(6) 0.0665(6) 0.0283 1.0000 Uani .
C10 C 0.3042(8) 0.1528(6) 0.2679(6) 0.0263 1.0000 Uani .
C11 C 0.0068(8) 0.2101(6) 0.2949(6) 0.0260 1.0000 Uani .
C12 C 0.0257(7) 0.2795(6) 0.5276(5) 0.0218 1.0000 Uani .
C13 C -0.1393(8) 0.1675(6) 0.5254(6) 0.0316 1.0000 Uani .
C14 C 0.1134(7) 0.3875(6) 0.6356(5) 0.0222 1.0000 Uani .
C15 C 0.0828(8) 0.3831(7) 0.7699(6) 0.0294 1.0000 Uani .
Cu1 Cu 0.27434(9) 0.45972(7) 0.43219(7) 0.0205 1.0000 Uani .
O1 O 0.4372(5) 0.6328(4) 0.4236(4) 0.0237 1.0000 Uani .
N1 N 0.2401(6) 0.3883(5) 0.2471(4) 0.0208 1.0000 Uani .
N2 N 0.0932(6) 0.2895(5) 0.4263(4) 0.0219 1.0000 Uani .
N3 N 0.2296(6) 0.4963(5) 0.6106(4) 0.0206 1.0000 Uani .
O2 O 0.3154(5) 0.5980(4) 0.6984(4) 0.0268 1.0000 Uani .
H21 H 0.5781 0.8841 0.3982 0.0320 1.0000 Uiso R
H31 H 0.6186 0.9875 0.2100 0.0347 1.0000 Uiso R
H41 H 0.5269 0.8587 0.0041 0.0332 1.0000 Uiso R
H51 H 0.3899 0.6223 -0.0119 0.0321 1.0000 Uiso R
H71 H 0.2838 0.4152 0.0773 0.0282 1.0000 Uiso R
H93 H -0.0342 0.2651 0.0290 0.0418 1.0000 Uiso R
H91 H 0.1297 0.1949 0.0184 0.0420 1.0000 Uiso R
H92 H -0.0370 0.1058 0.0547 0.0418 1.0000 Uiso R
H101 H 0.3687 0.1789 0.3620 0.0393 1.0000 Uiso R
H102 H 0.3926 0.1733 0.2186 0.0388 1.0000 Uiso R
H103 H 0.2492 0.0545 0.2541 0.0390 1.0000 Uiso R
H111 H -0.1054 0.2433 0.2450 0.0310 1.0000 Uiso R
H112 H -0.0252 0.1099 0.3053 0.0309 1.0000 Uiso R
H131 H -0.1402 0.0833 0.4767 0.0481 1.0000 Uiso R
H133 H -0.2532 0.2002 0.4830 0.0483 1.0000 Uiso R
H132 H -0.1348 0.1465 0.6153 0.0483 1.0000 Uiso R
H152 H 0.0947 0.4776 0.8063 0.0438 1.0000 Uiso R
H151 H -0.0403 0.3306 0.7586 0.0444 1.0000 Uiso R
H153 H 0.1746 0.3385 0.8300 0.0438 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
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'
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'
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'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 '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'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 '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
C2 . C1 C6 118.3(5) yes
C2 . C1 O1 118.2(5) yes
C6 . C1 O1 123.4(5) yes
C1 . C2 C3 121.0(5) yes
C1 . C2 H21 119.4 no
C3 . C2 H21 119.6 no
C2 . C3 C4 121.4(5) yes
C2 . C3 H31 119.1 no
C4 . C3 H31 119.5 no
C3 . C4 C5 118.9(5) yes
C3 . C4 H41 120.3 no
C5 . C4 H41 120.7 no
C4 . C5 C6 121.7(5) yes
C4 . C5 H51 119.6 no
C6 . C5 H51 118.7 no
C5 . C6 C1 118.6(5) yes
C5 . C6 C7 116.5(5) yes
C1 . C6 C7 124.9(5) yes
C6 . C7 N1 124.6(5) yes
C6 . C7 H71 117.7 no
N1 . C7 H71 117.7 no
C9 . C8 C10 111.2(4) yes
C9 . C8 C11 108.3(5) yes
C10 . C8 C11 111.0(5) yes
C9 . C8 N1 113.9(4) yes
C10 . C8 N1 106.7(4) yes
C11 . C8 N1 105.7(4) yes
C8 . C9 H93 110.8 no
C8 . C9 H91 109.4 no
H93 . C9 H91 108.8 no
C8 . C9 H92 110.3 no
H93 . C9 H92 109.2 no
H91 . C9 H92 108.2 no
C8 . C10 H101 109.6 no
C8 . C10 H102 109.3 no
H101 . C10 H102 109.1 no
C8 . C10 H103 108.9 no
H101 . C10 H103 110.5 no
H102 . C10 H103 109.4 no
C8 . C11 N2 108.0(4) yes
C8 . C11 H111 108.7 no
N2 . C11 H111 109.8 no
C8 . C11 H112 109.8 no
N2 . C11 H112 110.9 no
H111 . C11 H112 109.6 no
C13 . C12 C14 122.8(5) yes
C13 . C12 N2 121.6(5) yes
C14 . C12 N2 115.5(5) yes
C12 . C13 H131 110.7 no
C12 . C13 H133 109.4 no
H131 . C13 H133 109.0 no
C12 . C13 H132 110.2 no
H131 . C13 H132 108.8 no
H133 . C13 H132 108.6 no
C12 . C14 C15 124.4(5) yes
C12 . C14 N3 115.7(5) yes
C15 . C14 N3 119.9(5) yes
C14 . C15 H152 109.8 no
C14 . C15 H151 108.6 no
H152 . C15 H151 109.7 no
C14 . C15 H153 109.3 no
H152 . C15 H153 109.5 no
H151 . C15 H153 109.9 no
O1 2_666 Cu1 O1 89.13(15) yes
O1 2_666 Cu1 N1 103.69(15) yes
O1 . Cu1 N1 94.46(17) yes
O1 2_666 Cu1 N2 95.82(15) yes
O1 . Cu1 N2 174.72(18) yes
N1 . Cu1 N2 82.60(19) yes
O1 2_666 Cu1 N3 85.16(14) yes
O1 . Cu1 N3 100.94(17) yes
N1 . Cu1 N3 162.40(17) yes
N2 . Cu1 N3 81.37(19) yes
Cu1 2_666 O1 C1 114.5(3) yes
Cu1 2_666 O1 Cu1 90.87(15) yes
C1 . O1 Cu1 125.2(3) yes
C8 . N1 C7 121.2(4) yes
C8 . N1 Cu1 113.9(3) yes
C7 . N1 Cu1 124.7(4) yes
C11 . N2 C12 125.8(4) yes
C11 . N2 Cu1 115.9(3) yes
C12 . N2 Cu1 115.5(4) yes
C14 . N3 Cu1 111.0(3) yes
C14 . N3 O2 121.5(4) yes
Cu1 . N3 O2 126.9(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
C1 C2 . 1.405(8) yes
C1 C6 . 1.421(8) yes
C1 O1 . 1.335(7) yes
C2 C3 . 1.385(8) yes
C2 H21 . 0.929 no
C3 C4 . 1.384(9) yes
C3 H31 . 0.929 no
C4 C5 . 1.376(8) yes
C4 H41 . 0.931 no
C5 C6 . 1.426(8) yes
C5 H51 . 0.927 no
C6 C7 . 1.440(8) yes
C7 N1 . 1.299(7) yes
C7 H71 . 0.928 no
C8 C9 . 1.527(8) yes
C8 C10 . 1.526(8) yes
C8 C11 . 1.541(8) yes
C8 N1 . 1.483(7) yes
C9 H93 . 0.962 no
C9 H91 . 0.956 no
C9 H92 . 0.956 no
C10 H101 . 0.959 no
C10 H102 . 0.962 no
C10 H103 . 0.954 no
C11 N2 . 1.461(7) yes
C11 H111 . 0.967 no
C11 H112 . 0.970 no
C12 C13 . 1.494(7) yes
C12 C14 . 1.434(8) yes
C12 N2 . 1.309(7) yes
C13 H131 . 0.952 no
C13 H133 . 0.958 no
C13 H132 . 0.954 no
C14 C15 . 1.491(8) yes
C14 N3 . 1.327(7) yes
C15 H152 . 0.963 no
C15 H151 . 0.952 no
C15 H153 . 0.957 no
Cu1 O1 2_666 2.572(4) yes
Cu1 O1 . 1.910(4) yes
Cu1 N1 . 1.968(4) yes
Cu1 N2 . 1.929(4) yes
Cu1 N3 . 2.034(4) yes
N3 O2 . 1.267(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 H111 O2 2_566 135.75(15) 0.967 2.597 3.358(8) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
2 0 0 x
#END Loops that were not found in dictionaries
