#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:42:10 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235394.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_7235394
loop_
_publ_author_name
'Mirzaei, Masoud'
'Eshtiagh-Hosseini, Hossein'
'Bauzá, Antonio'
'Zarghami, Sara'
'Ballester, Pablo'
'Mague, Joel T.'
'Frontera, Antonio'
_publ_section_title
;
 On the importance of non covalent interactions in the structure of
 coordination Cu(ii) and Co(ii) complexes of pyrazine- and
 pyridine-dicarboxylic acid derivatives: experimental and theoretical
 views
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              6149
_journal_paper_doi               10.1039/C4CE00003J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H28 Cu3 N8 O16, C2 H10 N2, 4(H2 O)'
_chemical_formula_sum            'C34 H46 Cu3 N10 O20'
_chemical_formula_weight         1105.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 93.44(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.152(2)
_cell_length_b                   20.538(5)
_cell_length_c                   12.736(3)
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.55
_cell_volume                     2128.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35349
_diffrn_reflns_theta_full        35.17
_diffrn_reflns_theta_max         35.17
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.1097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                6734
_reflns_number_total             9453
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00003j1.cif
_cod_data_source_block           m+p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2128.5(10)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7235394
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
Cu1 Cu 0.41369(2) 0.734887(8) 0.553105(12) 0.02551(5) Uani 1 1 d .
N1 N 0.38865(14) 0.73453(5) 0.39949(8) 0.02225(19) Uani 1 1 d .
O5 O 0.26265(15) 0.81147(5) 0.60629(9) 0.0362(2) Uani 1 1 d .
O3 O 0.58419(15) 0.81797(6) 0.50570(8) 0.0368(2) Uani 1 1 d .
N2 N 0.44168(14) 0.72476(5) 0.70320(8) 0.02212(19) Uani 1 1 d .
C2 C 0.29612(16) 0.68844(6) 0.35084(10) 0.0236(2) Uani 1 1 d .
C6 C 0.46747(16) 0.77861(6) 0.34388(10) 0.0233(2) Uani 1 1 d .
C9 C 0.36906(16) 0.76619(6) 0.76552(10) 0.0229(2) Uani 1 1 d .
O1 O 0.21166(16) 0.65984(5) 0.51771(8) 0.0374(3) Uani 1 1 d .
O2 O 0.15002(16) 0.59160(5) 0.38441(9) 0.0401(3) Uani 1 1 d .
C13 C 0.53495(16) 0.67598(6) 0.74101(10) 0.0240(2) Uani 1 1 d .
C10 C 0.38875(18) 0.75991(7) 0.87363(11) 0.0302(3) Uani 1 1 d .
H10 H 0.3384 0.7889 0.9177 0.036 Uiso 1 1 calc R
O7 O 0.58610(16) 0.65866(6) 0.56406(8) 0.0401(3) Uani 1 1 d .
O6 O 0.21260(16) 0.86312(6) 0.75532(11) 0.0468(3) Uani 1 1 d .
C3 C 0.27609(18) 0.68619(7) 0.24224(10) 0.0270(2) Uani 1 1 d .
H3 H 0.2112 0.6542 0.2089 0.032 Uiso 1 1 calc R
C1 C 0.21182(18) 0.64213(6) 0.42338(11) 0.0277(3) Uani 1 1 d .
O4 O 0.62267(16) 0.87514(5) 0.36029(9) 0.0413(3) Uani 1 1 d .
C5 C 0.45307(18) 0.77855(7) 0.23509(10) 0.0276(3) Uani 1 1 d .
H5 H 0.5090 0.8091 0.1969 0.033 Uiso 1 1 calc R
C7 C 0.56691(17) 0.82794(7) 0.40915(11) 0.0269(2) Uani 1 1 d .
C4 C 0.35429(19) 0.73235(7) 0.18424(11) 0.0296(3) Uani 1 1 d .
H4 H 0.3405 0.7323 0.1112 0.036 Uiso 1 1 calc R
C11 C 0.48516(19) 0.70947(9) 0.91474(11) 0.0353(3) Uani 1 1 d .
H11 H 0.5004 0.7044 0.9872 0.042 Uiso 1 1 calc R
C12 C 0.55921(18) 0.66641(8) 0.84784(11) 0.0312(3) Uani 1 1 d .
H12 H 0.6234 0.6321 0.8745 0.037 Uiso 1 1 calc R
C8 C 0.27279(17) 0.81864(7) 0.70493(12) 0.0290(3) Uani 1 1 d .
Cu2 Cu 0.0000 0.5000 0.5000 0.03467(7) Uani 1 2 d S
O8 O 0.70149(17) 0.59043(6) 0.68212(10) 0.0447(3) Uani 1 1 d .
C14 C 0.61377(19) 0.63770(7) 0.65613(12) 0.0297(3) Uani 1 1 d .
N4 N 0.06892(19) 0.55367(6) 0.62685(10) 0.0333(3) Uani 1 1 d .
N3 N 0.2066(2) 0.45052(7) 0.53830(13) 0.0394(3) Uani 1 1 d .
O10 O 0.2610(2) 0.52256(7) 0.21358(10) 0.0516(3) Uani 1 1 d D
C15 C 0.3169(2) 0.49316(9) 0.60259(14) 0.0394(3) Uani 1 1 d .
H15A H 0.3641 0.5262 0.5591 0.047 Uiso 1 1 calc R
H15B H 0.4054 0.4681 0.6370 0.047 Uiso 1 1 calc R
C16 C 0.2137(3) 0.52425(9) 0.68297(13) 0.0442(4) Uani 1 1 d .
H16A H 0.1795 0.4917 0.7324 0.053 Uiso 1 1 calc R
H16B H 0.2767 0.5574 0.7218 0.053 Uiso 1 1 calc R
N5 N 0.28169(16) 1.02440(7) 0.51530(11) 0.0352(3) Uani 1 1 d .
H5A H 0.1986 1.0039 0.5433 0.053 Uiso 1 1 calc R
H5B H 0.2551 1.0331 0.4479 0.053 Uiso 1 1 calc R
H5C H 0.3024 1.0615 0.5498 0.053 Uiso 1 1 calc R
O9 O 0.0509(2) 0.94330(9) 0.60524(16) 0.0669(5) Uani 1 1 d D
C17 C 0.4283(2) 0.98283(8) 0.52329(15) 0.0388(3) Uani 1 1 d .
H17A H 0.4057 0.9423 0.4860 0.047 Uiso 1 1 calc R
H17B H 0.4562 0.9726 0.5966 0.047 Uiso 1 1 calc R
H4A H -0.003(2) 0.5641(9) 0.6683(15) 0.033(5) Uiso 1 1 d .
H3A H 0.181(3) 0.4176(11) 0.5774(18) 0.049(6) Uiso 1 1 d .
H4B H 0.098(3) 0.5904(10) 0.6056(18) 0.050(6) Uiso 1 1 d .
H3B H 0.249(3) 0.4324(11) 0.491(2) 0.054(6) Uiso 1 1 d .
H10A H 0.273(3) 0.4821(7) 0.2364(17) 0.055(6) Uiso 1 1 d D
H10B H 0.228(3) 0.5469(10) 0.2693(18) 0.079(8) Uiso 1 1 d D
H9A H -0.027(3) 0.9446(15) 0.645(2) 0.082(10) Uiso 1 1 d D
H9B H 0.095(4) 0.9106(12) 0.640(2) 0.099(11) Uiso 1 1 d 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
N2 Cu1 N1 173.52(4) . .
N2 Cu1 O7 79.31(4) . .
N1 Cu1 O7 95.33(4) . .
N2 Cu1 O5 78.49(4) . .
N1 Cu1 O5 107.04(4) . .
O7 Cu1 O5 157.55(4) . .
N2 Cu1 O1 99.47(4) . .
N1 Cu1 O1 76.64(4) . .
O7 Cu1 O1 88.96(5) . .
O5 Cu1 O1 97.89(5) . .
N2 Cu1 O3 107.65(4) . .
N1 Cu1 O3 76.64(4) . .
O7 Cu1 O3 99.06(5) . .
O5 Cu1 O3 84.60(5) . .
O1 Cu1 O3 152.68(4) . .
C6 N1 C2 120.58(11) . .
C6 N1 Cu1 120.18(9) . .
C2 N1 Cu1 119.20(8) . .
C8 O5 Cu1 113.42(9) . .
C7 O3 Cu1 110.25(9) . .
C9 N2 C13 122.16(11) . .
C9 N2 Cu1 119.64(9) . .
C13 N2 Cu1 118.20(8) . .
N1 C2 C3 121.04(12) . .
N1 C2 C1 115.09(11) . .
C3 C2 C1 123.82(12) . .
N1 C6 C5 121.00(12) . .
N1 C6 C7 114.86(11) . .
C5 C6 C7 124.12(12) . .
N2 C9 C10 120.42(12) . .
N2 C9 C8 112.77(11) . .
C10 C9 C8 126.78(12) . .
C1 O1 Cu1 110.04(9) . .
N2 C13 C12 120.68(12) . .
N2 C13 C14 113.03(11) . .
C12 C13 C14 126.20(12) . .
C9 C10 C11 118.42(12) . .
C14 O7 Cu1 113.50(9) . .
C4 C3 C2 118.76(13) . .
O2 C1 O1 126.87(13) . .
O2 C1 C2 117.84(12) . .
O1 C1 C2 115.30(11) . .
C4 C5 C6 118.86(12) . .
O3 C7 O4 126.50(14) . .
O3 C7 C6 117.18(12) . .
O4 C7 C6 116.32(13) . .
C5 C4 C3 119.72(12) . .
C10 C11 C12 120.11(13) . .
C13 C12 C11 118.20(13) . .
O6 C8 O5 126.80(14) . .
O6 C8 C9 118.08(13) . .
O5 C8 C9 115.12(12) . .
N3 Cu2 N3 180.0 3_566 .
N3 Cu2 N4 83.80(6) 3_566 3_566
N3 Cu2 N4 96.20(6) . 3_566
N3 Cu2 N4 96.20(6) 3_566 .
N3 Cu2 N4 83.80(6) . .
N4 Cu2 N4 180.00(6) 3_566 .
O8 C14 O7 125.87(13) . .
O8 C14 C13 118.69(13) . .
O7 C14 C13 115.42(12) . .
C16 N4 Cu2 110.04(10) . .
C15 N3 Cu2 108.13(10) . .
N3 C15 C16 106.47(15) . .
N4 C16 C15 107.96(13) . .
N5 C17 C17 110.25(17) . 3_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.9228(11) .
Cu1 N1 1.9549(11) .
Cu1 O7 2.1030(11) .
Cu1 O5 2.1328(11) .
Cu1 O1 2.2808(11) .
Cu1 O3 2.3041(11) .
N1 C6 1.3375(16) .
N1 C2 1.3390(17) .
O5 C8 1.2626(18) .
O3 C7 1.2461(18) .
N2 C9 1.3271(16) .
N2 C13 1.3303(16) .
C2 C3 1.3837(18) .
C2 C1 1.5188(18) .
C6 C5 1.3834(18) .
C6 C7 1.5146(19) .
C9 C10 1.3826(19) .
C9 C8 1.5162(19) .
O1 C1 1.2553(17) .
O2 C1 1.2439(17) .
C13 C12 1.3772(19) .
C13 C14 1.5109(18) .
C10 C11 1.384(2) .
O7 C14 1.2567(18) .
O6 C8 1.2350(18) .
C3 C4 1.381(2) .
O4 C7 1.2520(17) .
C5 C4 1.380(2) .
C11 C12 1.391(2) .
Cu2 N3 2.0019(16) 3_566
Cu2 N3 2.0019(16) .
Cu2 N4 2.0080(13) 3_566
Cu2 N4 2.0080(13) .
O8 C14 1.2389(17) .
N4 C16 1.473(2) .
N3 C15 1.469(2) .
C15 C16 1.505(2) .
N5 C17 1.467(2) .
C17 C17 1.516(3) 3_676
