#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205286.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_7205286
loop_
_publ_author_name
'Lago, Ana Belén'
'Carballo, Rosa'
'Fernández-Hermida, Nuria'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 Mononuclear discrete complexes and coordination polymers based on
 metal(ii) chelidonate complexes with aromatic N,N-chelating ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              941
_journal_paper_doi               10.1039/c0ce00330a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C17 H10 Cu N2 O6'
_chemical_formula_weight         401.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.034(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6342(14)
_cell_length_b                   12.1379(17)
_cell_length_c                   13.3493(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1514.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9331
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.607355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                2348
_reflns_number_total             3569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00330A.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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu Cu 0.35350(5) 0.97815(4) 0.54270(4) 0.02767(18) Uani 1 1 d . . .
O1 O 0.5048(3) 0.8076(2) 0.9040(2) 0.0299(6) Uani 1 1 d . . .
O3 O 0.7681(4) 1.0607(3) 1.0269(3) 0.0666(12) Uani 1 1 d . . .
O4 O 0.4375(4) 0.9823(2) 0.6876(2) 0.0382(7) Uani 1 1 d . . .
O5 O 0.3312(4) 0.8243(3) 0.7124(3) 0.0548(9) Uani 1 1 d . . .
O6 O 0.4852(3) 0.6266(2) 1.0061(2) 0.0320(7) Uani 1 1 d . . .
O7 O 0.6336(4) 0.6932(3) 1.1501(2) 0.0458(8) Uani 1 1 d . . .
C1 C 0.5144(4) 0.9005(3) 0.8475(3) 0.0304(9) Uani 1 1 d . . .
C2 C 0.5996(5) 0.9854(4) 0.8858(3) 0.0342(10) Uani 1 1 d . . .
H2 H 0.6007 1.0469 0.8445 0.041 Uiso 1 1 calc R . .
C3 C 0.6894(5) 0.9838(4) 0.9891(4) 0.0396(10) Uani 1 1 d . . .
C4 C 0.6752(4) 0.8833(3) 1.0448(3) 0.0343(10) Uani 1 1 d . . .
H4 H 0.7299 0.8745 1.1120 0.041 Uiso 1 1 calc R . .
C5 C 0.5859(4) 0.8038(3) 1.0017(3) 0.0268(8) Uani 1 1 d . . .
C11 C 0.4170(5) 0.8987(4) 0.7404(3) 0.0346(10) Uani 1 1 d . . .
C51 C 0.5667(4) 0.6991(3) 1.0609(3) 0.0300(9) Uani 1 1 d . . .
N1 N 0.2138(4) 1.0947(3) 0.5540(3) 0.0302(8) Uani 1 1 d . . .
N2 N 0.2248(4) 0.9656(3) 0.4018(3) 0.0310(8) Uani 1 1 d . . .
C12 C 0.2232(5) 1.1611(3) 0.6360(3) 0.0363(10) Uani 1 1 d . . .
H12 H 0.3013 1.1540 0.6924 0.044 Uiso 1 1 calc R . .
C13 C 0.1207(5) 1.2392(4) 0.6392(4) 0.0455(12) Uani 1 1 d . . .
H13 H 0.1300 1.2853 0.6961 0.055 Uiso 1 1 calc R . .
C14 C 0.0042(6) 1.2476(4) 0.5562(4) 0.0516(13) Uani 1 1 d . . .
H14 H -0.0676 1.2984 0.5576 0.062 Uiso 1 1 calc R . .
C15 C -0.0065(5) 1.1811(4) 0.4709(4) 0.0442(11) Uani 1 1 d . . .
H15 H -0.0848 1.1865 0.4145 0.053 Uiso 1 1 calc R . .
C16 C 0.1020(4) 1.1061(3) 0.4711(3) 0.0313(9) Uani 1 1 d . . .
C17 C 0.1096(4) 1.0338(3) 0.3829(3) 0.0317(9) Uani 1 1 d . . .
C18 C 0.0123(5) 1.0361(4) 0.2888(4) 0.0401(11) Uani 1 1 d . . .
H18 H -0.0675 1.0817 0.2779 0.048 Uiso 1 1 calc R . .
C19 C 0.0356(5) 0.9687(4) 0.2099(4) 0.0450(12) Uani 1 1 d . . .
H19 H -0.0269 0.9706 0.1448 0.054 Uiso 1 1 calc R . .
C20 C 0.1513(5) 0.8998(4) 0.2293(4) 0.0422(11) Uani 1 1 d . . .
H20 H 0.1671 0.8532 0.1779 0.051 Uiso 1 1 calc R . .
C21 C 0.2451(5) 0.8998(4) 0.3265(3) 0.0369(10) Uani 1 1 d . . .
H21 H 0.3238 0.8530 0.3393 0.044 Uiso 1 1 calc R . .
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
O4 Cu O6 97.46(12) . 4_575 ?
O4 Cu N1 91.91(13) . . ?
O6 Cu N1 169.60(12) 4_575 . ?
O4 Cu N2 166.75(14) . . ?
O6 Cu N2 90.44(13) 4_575 . ?
N1 Cu N2 81.23(14) . . ?
O4 Cu O6 96.02(12) . 2_656 ?
O6 Cu O6 85.56(11) 4_575 2_656 ?
N1 Cu O6 88.99(12) . 2_656 ?
N2 Cu O6 95.19(12) . 2_656 ?
C5 O1 C1 117.3(3) . . ?
C11 O4 Cu 117.0(3) . . ?
C51 O6 Cu 130.7(2) . 4_576 ?
C2 C1 O1 122.7(4) . . ?
C2 C1 C11 123.8(4) . . ?
O1 C1 C11 113.6(3) . . ?
C1 C2 C3 121.7(4) . . ?
O3 C3 C2 123.4(4) . . ?
O3 C3 C4 123.5(4) . . ?
C2 C3 C4 113.1(4) . . ?
C5 C4 C3 121.4(4) . . ?
C4 C5 O1 123.8(4) . . ?
C4 C5 C51 121.8(4) . . ?
O1 C5 C51 114.4(3) . . ?
O5 C11 O4 127.1(4) . . ?
O5 C11 C1 121.4(4) . . ?
O4 C11 C1 111.5(4) . . ?
O7 C51 O6 128.8(4) . . ?
O7 C51 C5 117.0(4) . . ?
O6 C51 C5 114.1(3) . . ?
C12 N1 C16 119.2(4) . . ?
C12 N1 Cu 125.2(3) . . ?
C16 N1 Cu 115.6(3) . . ?
C21 N2 C17 119.2(4) . . ?
C21 N2 Cu 125.8(3) . . ?
C17 N2 Cu 115.0(3) . . ?
N1 C12 C13 122.0(4) . . ?
C14 C13 C12 118.5(4) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 C16 118.6(5) . . ?
N1 C16 C15 121.3(4) . . ?
N1 C16 C17 113.9(3) . . ?
C15 C16 C17 124.7(4) . . ?
N2 C17 C18 121.8(4) . . ?
N2 C17 C16 114.1(4) . . ?
C18 C17 C16 124.0(4) . . ?
C17 C18 C19 118.7(4) . . ?
C20 C19 C18 119.2(4) . . ?
C19 C20 C21 119.5(4) . . ?
N2 C21 C20 121.5(4) . . ?
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 O4 1.908(3) . ?
Cu O6 1.940(3) 4_575 ?
Cu N1 1.983(3) . ?
Cu N2 1.992(4) . ?
Cu O6 2.564(3) 2_656 ?
O1 C5 1.349(4) . ?
O1 C1 1.372(5) . ?
O3 C3 1.231(5) . ?
O4 C11 1.278(5) . ?
O5 C11 1.220(5) . ?
O6 C51 1.284(5) . ?
O6 Cu 1.940(3) 4_576 ?
O7 C51 1.210(5) . ?
C1 C2 1.339(6) . ?
C1 C11 1.509(6) . ?
C2 C3 1.440(6) . ?
C3 C4 1.452(6) . ?
C4 C5 1.328(5) . ?
C5 C51 1.531(5) . ?
N1 C12 1.345(5) . ?
N1 C16 1.351(5) . ?
N2 C21 1.335(5) . ?
N2 C17 1.358(5) . ?
C12 C13 1.377(6) . ?
C13 C14 1.376(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.385(6) . ?
C16 C17 1.485(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.393(7) . ?
C19 C20 1.368(7) . ?
C20 C21 1.389(6) . ?
