#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014124.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_7014124
loop_
_publ_author_name
'Ghoshal, Debajyoti'
'Maji, Tapas Kumar'
'Mostafa, Golam'
'Sain, Saugata'
'Lu, Tian-Huey'
'Ribas, Joan'
'Zangrando, Ennio'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 Polymeric networks of copper(II) using succinate and aromatic N-N
 donor ligands: synthesis, crystal structure, magnetic behaviour and
 the effect of weak interactions on their crystal packing.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1687
_journal_page_last               1695
_journal_paper_doi               10.1039/b401738b
_journal_year                    2004
_chemical_formula_sum            'C12 H12 Cu N3 O6'
_chemical_formula_weight         357.79
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.079(2)
_cell_angle_beta                 73.176(2)
_cell_angle_gamma                74.6290(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0641(6)
_cell_length_b                   9.8410(8)
_cell_length_c                   10.4885(9)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     651.55(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7029
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  .9375
_exptl_absorpt_correction_T_min  .8230
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             364
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0590
_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)+(0.0769P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2507
_reflns_number_total             3116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401738b.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        651.55(9)
_cod_database_code               7014124
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_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
Cu Cu 0.10427(7) 0.42673(4) 0.14656(4) 0.02288(17) Uani 1 1 d . . .
O1 O 0.1953(4) 0.2350(3) 0.1123(3) 0.0292(6) Uani 1 1 d . . .
O2 O 0.4257(4) 0.2709(3) -0.0882(3) 0.0361(7) Uani 1 1 d . . .
O3W O 0.2224(4) 0.5169(3) -0.0461(3) 0.0285(6) Uani 1 1 d . . .
O4 O 0.4054(5) 0.3711(3) 0.2497(3) 0.0407(7) Uani 1 1 d . . .
O5 O 0.4395(5) 0.1411(3) 0.3524(3) 0.0449(8) Uani 1 1 d . . .
O6 O 0.6602(4) 0.2181(3) 0.1696(3) 0.0415(8) Uani 1 1 d . . .
N1 N 0.0017(4) 0.6098(3) 0.2110(3) 0.0234(6) Uani 1 1 d . . .
N2 N -0.0634(4) 0.3462(3) 0.3314(3) 0.0236(6) Uani 1 1 d . . .
N3 N 0.5009(5) 0.2408(3) 0.2587(3) 0.0281(7) Uani 1 1 d . . .
C1 C 0.0352(6) 0.7454(4) 0.1388(4) 0.0312(9) Uani 1 1 d . . .
H1 H 0.1229 0.7575 0.0526 0.037 Uiso 1 1 calc R . .
C2 C -0.0585(6) 0.8655(4) 0.1909(4) 0.0337(9) Uani 1 1 d . . .
H2 H -0.0356 0.9575 0.1392 0.040 Uiso 1 1 calc R . .
C3 C -0.1847(6) 0.8490(4) 0.3184(4) 0.0324(9) Uani 1 1 d . . .
H3 H -0.2498 0.9297 0.3535 0.039 Uiso 1 1 calc R . .
C4 C -0.2149(5) 0.7113(4) 0.3950(4) 0.0283(8) Uani 1 1 d . . .
H4 H -0.2956 0.6974 0.4837 0.034 Uiso 1 1 calc R . .
C5 C -0.1223(5) 0.5940(4) 0.3368(3) 0.0197(7) Uani 1 1 d . . .
C6 C -0.1554(5) 0.4428(4) 0.4075(4) 0.0215(7) Uani 1 1 d . . .
C7 C -0.2716(5) 0.4044(4) 0.5383(4) 0.0261(8) Uani 1 1 d . . .
H7 H -0.3309 0.4731 0.5896 0.031 Uiso 1 1 calc R . .
C8 C -0.2989(6) 0.2613(4) 0.5927(4) 0.0306(9) Uani 1 1 d . . .
H8 H -0.3764 0.2322 0.6809 0.037 Uiso 1 1 calc R . .
C9 C -0.2078(6) 0.1633(4) 0.5121(4) 0.0322(9) Uani 1 1 d . . .
H9 H -0.2263 0.0674 0.5451 0.039 Uiso 1 1 calc R . .
C10 C -0.0902(6) 0.2077(4) 0.3834(4) 0.0277(8) Uani 1 1 d . . .
H10 H -0.0274 0.1405 0.3309 0.033 Uiso 1 1 calc R . .
C11 C 0.3448(5) 0.1909(4) 0.0195(4) 0.0249(8) Uani 1 1 d . . .
C12 C 0.4181(6) 0.0290(4) 0.0528(4) 0.0315(9) Uani 1 1 d . . .
H12A H 0.4642 0.0001 0.1376 0.038 Uiso 1 1 calc R . .
H12B H 0.3044 -0.0170 0.0701 0.038 Uiso 1 1 calc R . .
H1W H 0.2723 0.4527 -0.0926 0.038 Uiso 1 1 d . . .
H2W H 0.2840 0.5878 -0.0872 0.038 Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
O1 Cu O3W 90.97(11) . . ?
O1 Cu N1 171.66(11) . . ?
O3W Cu N1 97.19(11) . . ?
O1 Cu N2 90.90(12) . . ?
O3W Cu N2 169.54(12) . . ?
N1 Cu N2 81.40(12) . . ?
C11 O1 Cu 128.8(2) . . ?
C5 N1 C1 118.5(3) . . ?
C5 N1 Cu 114.3(2) . . ?
C1 N1 Cu 127.0(3) . . ?
C6 N2 C10 118.9(3) . . ?
C6 N2 Cu 115.0(2) . . ?
C10 N2 Cu 126.2(3) . . ?
O5 N3 O6 121.4(3) . . ?
O5 N3 O4 120.7(3) . . ?
O6 N3 O4 117.9(3) . . ?
N1 C1 C2 121.4(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 119.4(4) . . ?
C3 C4 C5 118.7(3) . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 122.8(3) . . ?
N2 C6 C7 122.4(3) . . ?
N2 C6 C5 114.0(3) . . ?
C7 C6 C5 123.6(3) . . ?
C6 C7 C8 118.9(4) . . ?
C9 C8 C7 118.3(4) . . ?
C10 C9 C8 119.9(4) . . ?
N2 C10 C9 121.6(4) . . ?
O2 C11 O1 125.1(3) . . ?
O2 C11 C12 121.0(3) . . ?
O1 C11 C12 113.8(3) . . ?
C12 C12 C11 116.4(4) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.934(2) . ?
Cu O3W 1.970(3) . ?
Cu N1 2.001(3) . ?
Cu N2 2.003(3) . ?
O1 C11 1.294(4) . ?
O2 C11 1.241(5) . ?
O4 N3 1.269(4) . ?
O5 N3 1.226(4) . ?
O6 N3 1.256(4) . ?
N1 C5 1.345(4) . ?
N1 C1 1.361(5) . ?
N2 C6 1.342(5) . ?
N2 C10 1.345(5) . ?
C1 C2 1.381(5) . ?
C2 C3 1.365(6) . ?
C3 C4 1.382(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.492(5) . ?
C6 C7 1.376(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.385(6) . ?
C9 C10 1.373(6) . ?
C11 C12 1.501(5) . ?
C12 C12 1.480(7) 2_655 ?
