#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/33/8103335.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_8103335
loop_
_publ_author_name
'Bo Xiao'
_publ_section_title
;
 Crystal structure of
 m2-oxalato-bis[(acetato)(1,10-phenanthroline-k2N,N')copper(II)],
 Cu2(C2H3O2)2(C2O4)(C12H8N2)2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C15 H11 Cu N2 O4'
_chemical_formula_weight         346.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-09-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.876(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5490(15)
_cell_length_b                   9.8711(7)
_cell_length_c                   20.4828(19)
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3142
_cell_measurement_theta_min      3.0320
_cell_volume                     2690.2(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4987
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7562
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0455
_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)+(0.0058P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                1201
_reflns_number_total             2503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3676.cff
_cod_data_source_block           a
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8103335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.30486(5) 1.08642(5) 0.60746(3) 0.04144(18) Uani 1 1 d .
O1 O 0.3698(2) 1.2359(3) 0.66348(17) 0.0498(10) Uani 1 1 d .
O2 O 0.2806(2) 1.1325(3) 0.72928(16) 0.0587(12) Uani 1 1 d .
O3 O 0.3593(2) 1.1474(3) 0.51519(15) 0.0475(9) Uani 1 1 d .
O4 O 0.3087(2) 1.3003(3) 0.43550(16) 0.0550(10) Uani 1 1 d .
N1 N 0.4145(3) 0.9530(3) 0.63878(16) 0.0321(10) Uani 1 1 d .
N2 N 0.2280(3) 0.9136(4) 0.58142(15) 0.0329(9) Uani 1 1 d .
C1 C 0.5097(4) 0.9781(5) 0.6673(2) 0.0471(14) Uani 1 1 d .
H1 H 0.5300 1.0674 0.6758 0.056 Uiso 1 1 calc R
C2 C 0.5804(4) 0.8732(6) 0.6851(2) 0.0547(15) Uani 1 1 d .
H2 H 0.6470 0.8934 0.7032 0.066 Uiso 1 1 calc R
C3 C 0.5502(4) 0.7429(5) 0.6755(3) 0.0572(17) Uani 1 1 d .
H3 H 0.5956 0.6730 0.6888 0.069 Uiso 1 1 calc R
C4 C 0.4530(4) 0.7135(5) 0.6465(2) 0.0369(13) Uani 1 1 d .
C5 C 0.4121(4) 0.5806(6) 0.6342(2) 0.0556(15) Uani 1 1 d .
H5 H 0.4535 0.5058 0.6455 0.067 Uiso 1 1 calc R
C6 C 0.3166(5) 0.5619(5) 0.6070(3) 0.0585(15) Uani 1 1 d .
H6 H 0.2936 0.4731 0.6012 0.070 Uiso 1 1 calc R
C7 C 0.2477(4) 0.6658(5) 0.5864(2) 0.0414(13) Uani 1 1 d .
C8 C 0.1466(4) 0.6563(5) 0.5565(2) 0.0518(16) Uani 1 1 d .
H8 H 0.1185 0.5707 0.5478 0.062 Uiso 1 1 calc R
C9 C 0.0884(4) 0.7649(5) 0.5398(2) 0.0507(15) Uani 1 1 d .
H9 H 0.0210 0.7561 0.5201 0.061 Uiso 1 1 calc R
C10 C 0.1327(4) 0.8927(5) 0.5531(2) 0.0449(14) Uani 1 1 d .
H10 H 0.0924 0.9684 0.5413 0.054 Uiso 1 1 calc R
C11 C 0.2842(4) 0.8019(4) 0.5979(2) 0.0323(12) Uani 1 1 d .
C12 C 0.3865(4) 0.8217(4) 0.6283(2) 0.0339(13) Uani 1 1 d .
C13 C 0.3351(4) 1.2254(5) 0.7186(3) 0.0405(14) Uani 1 1 d .
C14 C 0.3667(3) 1.3362(4) 0.7685(2) 0.0544(15) Uani 1 1 d .
H14A H 0.3177 1.3451 0.7966 0.082 Uiso 1 1 calc R
H14B H 0.3716 1.4201 0.7456 0.082 Uiso 1 1 calc R
H14C H 0.4308 1.3143 0.7952 0.082 Uiso 1 1 calc R
C18 C 0.2994(4) 1.2339(5) 0.4870(3) 0.0431(15) Uani 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
O4 Cu1 O1 93.48(12) 7_576 .
O4 Cu1 N1 171.14(14) 7_576 .
O1 Cu1 N1 94.77(13) . .
O4 Cu1 N2 92.34(14) 7_576 .
O1 Cu1 N2 159.76(14) . .
N1 Cu1 N2 80.97(15) . .
O4 Cu1 O3 79.89(12) 7_576 .
O1 Cu1 O3 96.20(13) . .
N1 Cu1 O3 96.01(13) . .
N2 Cu1 O3 103.91(11) . .
C13 O1 Cu1 104.5(3) . .
C18 O3 Cu1 106.7(3) . .
C18 O4 Cu1 118.2(4) . 7_576
C1 N1 C12 117.8(4) . .
C1 N1 Cu1 128.1(3) . .
C12 N1 Cu1 114.2(3) . .
C10 N2 C11 116.1(4) . .
C10 N2 Cu1 131.1(3) . .
C11 N2 Cu1 112.7(3) . .
N1 C1 C2 122.0(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.2(5) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C12 118.1(4) . .
C3 C4 C5 125.5(5) . .
C12 C4 C5 116.3(5) . .
C6 C5 C4 121.3(6) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 124.7(5) . .
C5 C6 H6 117.6 . .
C7 C6 H6 117.6 . .
C8 C7 C6 128.9(5) . .
C8 C7 C11 114.5(5) . .
C6 C7 C11 116.5(5) . .
C9 C8 C7 122.8(5) . .
C9 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
C8 C9 C10 117.5(5) . .
C8 C9 H9 121.2 . .
C10 C9 H9 121.2 . .
N2 C10 C9 124.8(5) . .
N2 C10 H10 117.6 . .
C9 C10 H10 117.6 . .
N2 C11 C12 117.1(4) . .
N2 C11 C7 124.3(4) . .
C12 C11 C7 118.6(5) . .
N1 C12 C4 122.6(4) . .
N1 C12 C11 115.0(4) . .
C4 C12 C11 122.4(4) . .
O2 C13 O1 122.8(5) . .
O2 C13 C14 121.9(5) . .
O1 C13 C14 115.3(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C18 O4 125.6(5) . .
O3 C18 C18 120.4(6) . 7_576
O4 C18 C18 113.9(6) . 7_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.970(3) 7_576
Cu1 O1 1.972(3) .
Cu1 N1 1.999(3) .
Cu1 N2 2.018(4) .
Cu1 O3 2.237(3) .
O1 C13 1.307(5) .
O2 C13 1.223(5) .
O3 C18 1.243(5) .
O4 C18 1.268(5) .
O4 Cu1 1.970(3) 7_576
N1 C1 1.335(5) .
N1 C12 1.356(5) .
N2 C10 1.327(5) .
N2 C11 1.346(5) .
C1 C2 1.411(6) .
C1 H1 0.9300 .
C2 C3 1.353(6) .
C2 H2 0.9300 .
C3 C4 1.370(6) .
C3 H3 0.9300 .
C4 C12 1.402(6) .
C4 C5 1.428(7) .
C5 C6 1.321(6) .
C5 H5 0.9300 .
C6 C7 1.398(6) .
C6 H6 0.9300 .
C7 C8 1.393(6) .
C7 C11 1.436(5) .
C8 C9 1.337(6) .
C8 H8 0.9300 .
C9 C10 1.401(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.421(5) .
C13 C14 1.503(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C18 C18 1.564(9) 7_576
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Cu1 O1 C13 92.2(3) 7_576 .
N1 Cu1 O1 C13 -91.0(3) . .
N2 Cu1 O1 C13 -14.2(5) . .
O3 Cu1 O1 C13 172.4(3) . .
O4 Cu1 O3 C18 8.1(3) 7_576 .
O1 Cu1 O3 C18 -84.3(3) . .
N1 Cu1 O3 C18 -179.8(3) . .
N2 Cu1 O3 C18 98.0(3) . .
O4 Cu1 N1 C1 137.9(9) 7_576 .
O1 Cu1 N1 C1 -20.8(4) . .
N2 Cu1 N1 C1 179.2(4) . .
O3 Cu1 N1 C1 76.0(4) . .
O4 Cu1 N1 C12 -41.4(11) 7_576 .
O1 Cu1 N1 C12 160.0(3) . .
N2 Cu1 N1 C12 -0.1(3) . .
O3 Cu1 N1 C12 -103.3(3) . .
O4 Cu1 N2 C10 -7.0(4) 7_576 .
O1 Cu1 N2 C10 99.7(5) . .
N1 Cu1 N2 C10 178.8(4) . .
O3 Cu1 N2 C10 -87.1(4) . .
O4 Cu1 N2 C11 175.1(3) 7_576 .
O1 Cu1 N2 C11 -78.2(5) . .
N1 Cu1 N2 C11 1.0(3) . .
O3 Cu1 N2 C11 95.0(3) . .
C12 N1 C1 C2 1.3(7) . .
Cu1 N1 C1 C2 -177.9(3) . .
N1 C1 C2 C3 -2.8(8) . .
C1 C2 C3 C4 2.6(8) . .
C2 C3 C4 C12 -1.1(8) . .
C2 C3 C4 C5 -179.5(5) . .
C3 C4 C5 C6 178.6(5) . .
C12 C4 C5 C6 0.1(7) . .
C4 C5 C6 C7 1.7(8) . .
C5 C6 C7 C8 178.9(5) . .
C5 C6 C7 C11 -2.0(8) . .
C6 C7 C8 C9 179.2(5) . .
C11 C7 C8 C9 0.1(7) . .
C7 C8 C9 C10 0.3(8) . .
C11 N2 C10 C9 0.0(6) . .
Cu1 N2 C10 C9 -177.8(3) . .
C8 C9 C10 N2 -0.4(7) . .
C10 N2 C11 C12 -179.9(4) . .
Cu1 N2 C11 C12 -1.7(5) . .
C10 N2 C11 C7 0.4(6) . .
Cu1 N2 C11 C7 178.6(3) . .
C8 C7 C11 N2 -0.4(6) . .
C6 C7 C11 N2 -179.7(5) . .
C8 C7 C11 C12 179.9(4) . .
C6 C7 C11 C12 0.6(6) . .
C1 N1 C12 C4 0.2(6) . .
Cu1 N1 C12 C4 179.6(3) . .
C1 N1 C12 C11 179.9(4) . .
Cu1 N1 C12 C11 -0.8(5) . .
C3 C4 C12 N1 -0.4(7) . .
C5 C4 C12 N1 178.2(4) . .
C3 C4 C12 C11 -180.0(5) . .
C5 C4 C12 C11 -1.4(6) . .
N2 C11 C12 N1 1.7(6) . .
C7 C11 C12 N1 -178.6(4) . .
N2 C11 C12 C4 -178.7(4) . .
C7 C11 C12 C4 1.0(6) . .
Cu1 O1 C13 O2 4.9(5) . .
Cu1 O1 C13 C14 -175.0(3) . .
Cu1 O3 C18 O4 174.5(4) . .
Cu1 O3 C18 C18 -7.5(6) . 7_576
Cu1 O4 C18 O3 171.7(3) 7_576 .
Cu1 O4 C18 C18 -6.4(6) 7_576 7_576
