#------------------------------------------------------------------------------
#$Date: 2016-10-27 15:26:09 +0300 (Thu, 27 Oct 2016) $
#$Revision: 187625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/52/7205291.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_7205291
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            'C31 H28.6 N4 O11.3 Zn'
_chemical_formula_weight         703.35
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.815(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.634(2)
_cell_length_b                   12.944(2)
_cell_length_c                   19.357(3)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.16
_cell_volume                     3086.7(8)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19126
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.826727
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0726
_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)+(0.1108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                3235
_reflns_number_total             7285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00330A.TXT
_cod_data_source_block           6
_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_cell_volume        3086.6(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C31 H28.60 N4 O11.30 Zn'
_cod_database_code               7205291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
_atom_site_attached_hydrogens
Zn Zn 0.84494(5) 0.88137(5) 0.76558(3) 0.0423(2) Uani 1 1 d . . . 0
O1W O 0.7854(3) 0.7654(3) 0.69167(18) 0.0496(9) Uani 1 1 d . . . 2
O2W O 0.7549(3) 0.9982(3) 0.70444(19) 0.0550(10) Uani 1 1 d . . . 2
O31 O 0.4576(3) 0.8197(3) 0.13168(17) 0.0434(9) Uani 1 1 d . . . 0
O32 O 0.3858(3) 0.9185(3) 0.2293(2) 0.0522(10) Uani 1 1 d . . . 0
O33 O 0.7718(4) 0.8193(4) 0.1177(3) 0.0911(16) Uani 1 1 d . . . 0
O34 O 0.5375(4) 1.0122(3) 0.2592(2) 0.0710(13) Uani 1 1 d . . . 0
O35 O 0.4193(4) 0.6570(4) -0.0155(2) 0.0777(13) Uani 1 1 d . . . 0
O36 O 0.3150(3) 0.6852(3) 0.0618(2) 0.0640(11) Uani 1 1 d . . . 0
N1 N 0.9876(4) 0.9151(3) 0.7262(2) 0.0406(10) Uani 1 1 d . . . 0
N11 N 0.8831(4) 0.9911(3) 0.8545(2) 0.0484(11) Uani 1 1 d . . . 0
N12 N 0.7236(4) 0.8494(3) 0.8234(2) 0.0446(11) Uani 1 1 d . . . 0
N2 N 0.9666(3) 0.7776(3) 0.8276(2) 0.0384(10) Uani 1 1 d . . . 0
C1 C 0.9951(5) 0.9798(4) 0.6742(3) 0.0469(13) Uani 1 1 d . . . 0
H1 H 0.9334 1.0155 0.6513 0.056 Uiso 1 1 calc R . . 0
C2 C 1.0926(5) 0.9963(4) 0.6526(3) 0.0507(14) Uani 1 1 d . . . 0
H2 H 1.0948 1.0401 0.6148 0.061 Uiso 1 1 calc R . . 0
C3 C 1.1844(5) 0.9469(4) 0.6880(3) 0.0505(14) Uani 1 1 d . . . 0
H3 H 1.2502 0.9580 0.6751 0.061 Uiso 1 1 calc R . . 0
C4 C 1.1790(4) 0.8793(4) 0.7437(3) 0.0418(12) Uani 1 1 d . . . 0
C5 C 1.0782(4) 0.8631(4) 0.7597(3) 0.0371(12) Uani 1 1 d . . . 0
C6 C 1.0659(4) 0.7911(3) 0.8144(2) 0.0351(11) Uani 1 1 d . . . 0
C7 C 1.1570(4) 0.7357(4) 0.8502(3) 0.0432(13) Uani 1 1 d . . . 0
C8 C 1.2605(4) 0.7549(5) 0.8336(3) 0.0529(14) Uani 1 1 d . . . 0
H8 H 1.3215 0.7198 0.8581 0.063 Uiso 1 1 calc R . . 0
C9 C 1.2701(5) 0.8242(5) 0.7821(3) 0.0553(15) Uani 1 1 d . . . 0
H9 H 1.3378 0.8353 0.7720 0.066 Uiso 1 1 calc R . . 0
C10 C 1.1416(5) 0.6625(4) 0.9001(3) 0.0524(14) Uani 1 1 d . . . 0
H10 H 1.1995 0.6231 0.9245 0.063 Uiso 1 1 calc R . . 0
C11 C 1.0409(5) 0.6499(4) 0.9123(3) 0.0512(15) Uani 1 1 d . . . 0
H11 H 1.0294 0.6014 0.9453 0.061 Uiso 1 1 calc R . . 0
C12 C 0.9548(5) 0.7089(4) 0.8757(3) 0.0487(14) Uani 1 1 d . . . 0
H12 H 0.8865 0.6997 0.8855 0.058 Uiso 1 1 calc R . . 0
C13 C 0.9643(5) 1.0587(5) 0.8708(3) 0.0657(17) Uani 1 1 d . . . 0
H13 H 1.0151 1.0616 0.8427 0.079 Uiso 1 1 calc R . . 0
C14 C 0.9755(7) 1.1243(5) 0.9277(4) 0.088(2) Uani 1 1 d . . . 0
H14 H 1.0335 1.1702 0.9380 0.106 Uiso 1 1 calc R . . 0
C15 C 0.9006(7) 1.1217(5) 0.9692(4) 0.088(2) Uani 1 1 d . . . 0
H15 H 0.9078 1.1661 1.0077 0.106 Uiso 1 1 calc R . . 0
C16 C 0.8140(6) 1.0529(5) 0.9541(3) 0.0608(17) Uani 1 1 d . . . 0
C17 C 0.8096(5) 0.9865(4) 0.8959(3) 0.0464(13) Uani 1 1 d . . . 0
C18 C 0.7252(4) 0.9120(4) 0.8791(3) 0.0416(12) Uani 1 1 d . . . 0
C19 C 0.6466(5) 0.9071(5) 0.9200(3) 0.0550(16) Uani 1 1 d . . . 0
C20 C 0.6527(7) 0.9767(6) 0.9779(3) 0.072(2) Uani 1 1 d . . . 0
H20 H 0.5998 0.9737 1.0044 0.087 Uiso 1 1 calc R . . 0
C21 C 0.7323(7) 1.0459(6) 0.9950(3) 0.079(2) Uani 1 1 d . . . 0
H21 H 0.7350 1.0896 1.0335 0.094 Uiso 1 1 calc R . . 0
C22 C 0.5655(5) 0.8303(5) 0.9006(4) 0.0661(18) Uani 1 1 d . . . 0
H22 H 0.5121 0.8231 0.9265 0.079 Uiso 1 1 calc R . . 0
C23 C 0.5653(5) 0.7682(5) 0.8453(4) 0.0658(18) Uani 1 1 d . . . 0
H23 H 0.5114 0.7185 0.8324 0.079 Uiso 1 1 calc R . . 0
C24 C 0.6470(5) 0.7785(5) 0.8070(3) 0.0582(15) Uani 1 1 d . . . 0
H24 H 0.6472 0.7342 0.7692 0.070 Uiso 1 1 calc R . . 0
C31 C 0.5300(4) 0.8835(4) 0.1740(3) 0.0430(12) Uani 1 1 d . . . 0
C32 C 0.6338(5) 0.8852(4) 0.1695(3) 0.0542(15) Uani 1 1 d . . . 0
H32 H 0.6811 0.9298 0.1990 0.065 Uiso 1 1 calc R . . 0
C33 C 0.6758(5) 0.8216(5) 0.1215(4) 0.0633(17) Uani 1 1 d . . . 0
C34 C 0.5937(5) 0.7586(5) 0.0767(3) 0.0548(15) Uani 1 1 d . . . 0
H34 H 0.6131 0.7164 0.0426 0.066 Uiso 1 1 calc R . . 0
C35 C 0.4916(5) 0.7597(4) 0.0832(3) 0.0442(13) Uani 1 1 d . . . 0
C351 C 0.3995(5) 0.6949(4) 0.0391(3) 0.0510(14) Uani 1 1 d . . . 0
C311 C 0.4802(5) 0.9431(4) 0.2255(3) 0.0472(13) Uani 1 1 d . . . 0
O3W O 0.8366(5) 0.6552(5) 0.0264(4) 0.135(2) Uani 1 1 d . . . 2
O4W O 0.1977(7) 0.5121(6) 0.0643(3) 0.180(4) Uani 1 1 d . . . 2
O5W O 0.0116(6) 0.6206(5) 0.1305(4) 0.155(3) Uani 1 1 d . . . 2
O6W O 0.3725(14) 0.4393(14) 0.0165(10) 0.101(6) Uani 0.30 1 d P . . 2
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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
O1W Zn O2W 93.64(15) . . ?
O1W Zn N12 91.62(15) . . ?
O2W Zn N12 94.21(16) . . ?
O1W Zn N1 96.09(14) . . ?
O2W Zn N1 92.64(15) . . ?
N12 Zn N1 169.33(16) . . ?
O1W Zn N2 92.12(14) . . ?
O2W Zn N2 168.74(15) . . ?
N12 Zn N2 95.29(16) . . ?
N1 Zn N2 77.12(15) . . ?
O1W Zn N11 168.40(15) . . ?
O2W Zn N11 88.48(15) . . ?
N12 Zn N11 76.84(17) . . ?
N1 Zn N11 95.20(16) . . ?
N2 Zn N11 87.81(16) . . ?
C35 O31 C31 119.2(4) . . ?
C1 N1 C5 118.6(5) . . ?
C1 N1 Zn 127.0(4) . . ?
C5 N1 Zn 114.4(3) . . ?
C13 N11 C17 118.7(5) . . ?
C13 N11 Zn 129.3(4) . . ?
C17 N11 Zn 112.0(3) . . ?
C24 N12 C18 119.4(5) . . ?
C24 N12 Zn 125.6(4) . . ?
C18 N12 Zn 114.8(4) . . ?
C12 N2 C6 118.6(4) . . ?
C12 N2 Zn 128.7(4) . . ?
C6 N2 Zn 112.7(3) . . ?
N1 C1 C2 122.5(5) . . ?
C3 C2 C1 118.8(5) . . ?
C2 C3 C4 119.8(5) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C9 118.9(5) . . ?
C3 C4 C9 123.1(5) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 116.9(4) . . ?
C4 C5 C6 120.9(5) . . ?
N2 C6 C7 122.4(4) . . ?
N2 C6 C5 118.7(4) . . ?
C7 C6 C5 118.8(5) . . ?
C10 C7 C6 117.7(5) . . ?
C10 C7 C8 123.0(5) . . ?
C6 C7 C8 119.3(5) . . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C4 121.4(5) . . ?
C11 C10 C7 118.9(5) . . ?
C10 C11 C12 120.3(5) . . ?
N2 C12 C11 122.1(5) . . ?
N11 C13 C14 122.3(7) . . ?
C13 C14 C15 119.6(7) . . ?
C14 C15 C16 120.3(6) . . ?
C15 C16 C17 116.7(6) . . ?
C15 C16 C21 123.5(6) . . ?
C17 C16 C21 119.7(6) . . ?
N11 C17 C16 122.4(6) . . ?
N11 C17 C18 118.2(5) . . ?
C16 C17 C18 119.4(5) . . ?
N12 C18 C19 122.5(5) . . ?
N12 C18 C17 117.9(5) . . ?
C19 C18 C17 119.5(5) . . ?
C18 C19 C22 116.4(5) . . ?
C18 C19 C20 119.4(6) . . ?
C22 C19 C20 124.2(6) . . ?
C21 C20 C19 121.8(6) . . ?
C20 C21 C16 120.0(6) . . ?
C23 C22 C19 120.4(6) . . ?
C22 C23 C24 119.6(6) . . ?
N12 C24 C23 121.6(6) . . ?
C32 C31 O31 120.7(5) . . ?
C32 C31 C311 126.6(5) . . ?
O31 C31 C311 112.6(5) . . ?
C31 C32 C33 123.1(6) . . ?
O33 C33 C32 124.5(7) . . ?
O33 C33 C34 122.3(6) . . ?
C32 C33 C34 113.2(5) . . ?
C35 C34 C33 121.4(5) . . ?
C34 C35 O31 122.4(5) . . ?
C34 C35 C351 125.2(5) . . ?
O31 C35 C351 112.4(5) . . ?
O35 C351 O36 127.7(6) . . ?
O35 C351 C35 114.8(6) . . ?
O36 C351 C35 117.5(5) . . ?
O32 C311 O34 127.2(5) . . ?
O32 C311 C31 116.9(5) . . ?
O34 C311 C31 115.9(5) . . ?
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
Zn O1W 2.095(4) . ?
Zn O2W 2.094(4) . ?
Zn N12 2.130(4) . ?
Zn N1 2.152(4) . ?
Zn N2 2.189(4) . ?
Zn N11 2.201(4) . ?
O31 C35 1.360(6) . ?
O31 C31 1.362(6) . ?
O32 C311 1.252(6) . ?
O33 C33 1.232(7) . ?
O34 C311 1.242(7) . ?
O35 C351 1.239(6) . ?
O36 C351 1.248(7) . ?
N1 C1 1.329(6) . ?
N1 C5 1.362(6) . ?
N11 C13 1.332(7) . ?
N11 C17 1.355(7) . ?
N12 C24 1.321(7) . ?
N12 C18 1.346(6) . ?
N2 C12 1.320(6) . ?
N2 C6 1.346(6) . ?
C1 C2 1.403(7) . ?
C2 C3 1.368(7) . ?
C3 C4 1.402(7) . ?
C4 C5 1.392(7) . ?
C4 C9 1.416(7) . ?
C5 C6 1.444(6) . ?
C6 C7 1.402(7) . ?
C7 C10 1.396(7) . ?
C7 C8 1.436(7) . ?
C8 C9 1.367(8) . ?
C10 C11 1.355(8) . ?
C11 C12 1.388(8) . ?
C13 C14 1.372(9) . ?
C14 C15 1.371(11) . ?
C15 C16 1.390(10) . ?
C16 C17 1.408(7) . ?
C16 C21 1.437(9) . ?
C17 C18 1.421(7) . ?
C18 C19 1.402(7) . ?
C19 C22 1.416(9) . ?
C19 C20 1.427(9) . ?
C20 C21 1.332(10) . ?
C22 C23 1.338(9) . ?
C23 C24 1.405(8) . ?
C31 C32 1.334(7) . ?
C31 C311 1.505(7) . ?
C32 C33 1.428(8) . ?
C33 C34 1.447(9) . ?
C34 C35 1.324(7) . ?
C35 C351 1.531(8) . ?
