#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:06:52 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702598.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_7702598
loop_
_publ_author_name
'Zhang, Hua-Xin'
'Kang, Bei-Sheng'
'Xu, An-Wu'
'Chen, Zhong-Ning'
'Zhou, Zhong-Yuan'
'Chan, Albert S. C.'
'Yu, Kai-Bei'
'Ren, Chen'
_publ_section_title
;
 Supramolecular architectures from the self-assembly of
 trans-oxamidato-bridged dicopper(II) building blocks and
 phenyldicarboxylates
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2559
_journal_paper_doi               10.1039/b102570h
_journal_year                    2001
_chemical_formula_sum            'C14 H20 Cu2 N4 O8'
_chemical_formula_weight         499.42
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.951(2)
_cell_length_b                   7.8879(8)
_cell_length_c                   14.8260(15)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1865.4(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI AND OMEGA SCAN'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11849
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'BLACK BLUE'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.002
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         -0.279
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          3455
_reflns_number_total             4246
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102570h.txt
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1865.5(3)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.64299(3) 0.29023(6) 0.61682(4) 0.02971(12) Uani 1 d .
Cu2 Cu 0.59980(3) -0.33893(6) 0.72953(3) 0.03149(13) Uani 1 d .
N1 N 0.5976(2) 0.0784(4) 0.5748(3) 0.0317(8) Uani 1 d .
N2 N 0.6066(3) 0.3709(5) 0.4944(3) 0.0375(9) Uani 1 d .
H2A H 0.5839(30) 0.4625(69) 0.5017(34) 0.047(16) Uiso 1 d .
H2B H 0.6579(33) 0.3643(66) 0.4479(40) 0.064(16) Uiso 1 d .
N3 N 0.6439(2) -0.1279(4) 0.7734(2) 0.0335(8) Uani 1 d .
N4 N 0.6463(2) -0.4322(5) 0.8452(3) 0.0414(9) Uani 1 d .
H4C H 0.6057(2) -0.4406(5) 0.8871(3) 0.050 Uiso 1 calc R
H4D H 0.6685(2) -0.5357(5) 0.8361(3) 0.050 Uiso 1 calc R
O1 O 0.6648(2) 0.1523(3) 0.7308(2) 0.0329(6) Uani 1 d .
O2 O 0.5740(2) -0.1998(3) 0.6187(2) 0.0333(6) Uani 1 d .
O3 O 0.8127(2) 0.3857(4) 0.5750(3) 0.0535(10) Uani 1 d .
O4 O 0.7072(2) 0.4898(4) 0.6529(2) 0.0332(7) Uani 1 d .
O5 O 0.9272(2) 0.3934(4) 0.7449(3) 0.0463(9) Uani 1 d .
O6 O 1.0356(2) 0.5358(3) 0.6924(2) 0.0346(7) Uani 1 d .
O7W O 0.7869(2) 0.2965(4) 0.8383(2) 0.0514(9) Uani 1 d .
O8W O 0.9656(3) 0.3523(5) 0.4874(3) 0.0567(10) Uani 1 d .
H8WA H 0.9991(38) 0.2888(72) 0.5302(40) 0.057(17) Uiso 1 d .
H8WB H 0.9179(37) 0.3661(68) 0.5096(39) 0.054(18) Uiso 1 d .
C1 C 0.6395(2) -0.0024(5) 0.7199(3) 0.0302(9) Uani 1 d .
C2 C 0.5997(2) -0.0483(5) 0.6296(3) 0.0285(9) Uani 1 d .
C3 C 0.5634(4) 0.0739(6) 0.4846(3) 0.0404(11) Uani 1 d .
H3A H 0.5201(31) -0.0012(79) 0.4853(37) 0.060(16) Uiso 1 d .
H3B H 0.5990(28) 0.0398(61) 0.4528(35) 0.036(14) Uiso 1 d .
C4 C 0.5381(3) 0.2536(6) 0.4626(4) 0.0434(11) Uani 1 d .
H4A H 0.5195(33) 0.2865(64) 0.4100(36) 0.049(15) Uiso 1 d .
H4B H 0.4812(26) 0.2711(50) 0.4979(28) 0.025(11) Uiso 1 d .
C5 C 0.6834(4) -0.1328(7) 0.8631(3) 0.0490(13) Uani 1 d .
H5A H 0.7280(39) -0.0685(69) 0.8607(49) 0.076(22) Uiso 1 d .
H5B H 0.6385(35) -0.0806(87) 0.9191(43) 0.091(22) Uiso 1 d .
C6 C 0.7120(4) -0.3114(7) 0.8752(4) 0.0560(15) Uani 1 d .
H6A H 0.7728(41) -0.3173(70) 0.8281(44) 0.074(19) Uiso 1 d .
H6B H 0.7255(33) -0.3291(65) 0.9296(40) 0.057(18) Uiso 1 d .
C7 C 0.7820(2) 0.4981(4) 0.6214(3) 0.0289(8) Uani 1 d .
C8 C 0.8282(2) 0.6614(5) 0.6415(3) 0.0304(9) Uani 1 d .
C9 C 0.7900(3) 0.8105(5) 0.6120(4) 0.0406(10) Uani 1 d .
H9 H 0.7400(30) 0.8073(48) 0.5871(28) 0.025(11) Uiso 1 d .
C10 C 0.8247(3) 0.9661(6) 0.6279(4) 0.0520(15) Uani 1 d .
H10 H 0.7997(3) 1.0634(6) 0.6049(4) 0.062 Uiso 1 calc R
C11 C 0.8965(3) 0.9773(6) 0.6779(5) 0.059(2) Uani 1 d .
H11 H 0.9208(32) 1.0492(72) 0.6944(40) 0.056(18) Uiso 1 d .
C12 C 0.9365(3) 0.8311(7) 0.7033(5) 0.047(2) Uani 1 d .
H12 H 0.9647(25) 0.8301(55) 0.7279(33) 0.009(12) Uiso 1 d .
C13 C 0.9059(2) 0.6721(5) 0.6851(3) 0.0321(9) Uani 1 d .
C14 C 0.9569(2) 0.5208(5) 0.7099(3) 0.0294(9) Uani 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
N1 Cu1 O4 170.34(13) . .
N1 Cu1 N2 82.7(2) . .
O4 Cu1 N2 98.25(15) . .
N1 Cu1 O1 82.51(13) . .
O4 Cu1 O1 96.53(12) . .
N2 Cu1 O1 165.18(14) . .
N3 Cu2 O6 169.50(14) . 3_455
N3 Cu2 N4 83.8(2) . .
O6 Cu2 N4 98.30(14) 3_455 .
N3 Cu2 O2 83.06(13) . .
O6 Cu2 O2 95.53(12) 3_455 .
N4 Cu2 O2 165.88(13) . .
C2 N1 C3 125.1(4) . .
C2 N1 Cu1 117.3(3) . .
C3 N1 Cu1 117.6(3) . .
C4 N2 Cu1 107.3(3) . .
C1 N3 C5 127.5(4) . .
C1 N3 Cu2 116.3(3) . .
C5 N3 Cu2 116.1(3) . .
C6 N4 Cu2 106.3(3) . .
C1 O1 Cu1 110.2(3) . .
C2 O2 Cu2 110.0(3) . .
C7 O4 Cu1 115.4(3) . .
C14 O6 Cu2 112.6(2) . 3
N3 C1 O1 129.7(4) . .
N3 C1 C2 112.7(3) . .
O1 C1 C2 117.6(4) . .
O2 C2 N1 129.8(4) . .
O2 C2 C1 117.9(4) . .
N1 C2 C1 112.3(3) . .
N1 C3 C4 106.1(4) . .
N2 C4 C3 108.4(4) . .
N3 C5 C6 105.3(4) . .
N4 C6 C5 110.8(5) . .
O3 C7 O4 122.7(4) . .
O3 C7 C8 122.1(4) . .
O4 C7 C8 115.1(4) . .
C9 C8 C13 118.7(4) . .
C9 C8 C7 116.3(4) . .
C13 C8 C7 125.0(3) . .
C10 C9 C8 121.7(5) . .
C9 C10 C11 119.4(4) . .
C10 C11 C12 119.0(5) . .
C11 C12 C13 123.3(6) . .
C12 C13 C8 117.4(4) . .
C12 C13 C14 119.2(4) . .
C8 C13 C14 123.3(3) . .
O5 C14 O6 122.5(4) . .
O5 C14 C13 123.3(4) . .
O6 C14 C13 114.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.925(3) .
Cu1 O4 1.953(3) .
Cu1 N2 2.009(4) .
Cu1 O1 2.039(3) .
Cu2 N3 1.921(3) .
Cu2 O6 1.940(3) 3_455
Cu2 N4 2.008(4) .
Cu2 O2 2.018(3) .
N1 C2 1.289(5) .
N1 C3 1.445(6) .
N2 C4 1.507(6) .
N3 C1 1.270(5) .
N3 C5 1.472(6) .
N4 C6 1.484(7) .
O1 C1 1.295(4) .
O2 C2 1.274(4) .
O3 C7 1.224(5) .
O4 C7 1.283(4) .
O5 C14 1.226(5) .
O6 C14 1.287(4) .
O6 Cu2 1.940(3) 3
C1 C2 1.526(5) .
C3 C4 1.510(7) .
C5 C6 1.491(8) .
C7 C8 1.514(6) .
C8 C9 1.395(6) .
C8 C13 1.399(6) .
C9 C10 1.367(6) .
C10 C11 1.367(9) .
C11 C12 1.371(8) .
C12 C13 1.373(7) .
C13 C14 1.491(6) .
