#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509164
loop_
_publ_author_name
'Cao, Xin-Yi'
'Lin, Qi-Pu'
'Qin, Ye-Yan'
'Zhang, Jian'
'Li, Zhao-Ji'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 In Situ Obtained Cu(II) Compound with Coexistence of Polycatenation and
 Polythreading
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              20
_journal_paper_doi               10.1021/cg800938y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H26 Cu2 N4 O8'
_chemical_formula_weight         673.63
_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                 106.582(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4816(7)
_cell_length_b                   16.7672(7)
_cell_length_c                   16.0530(12)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0873
_cell_volume                     2703.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20617
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0424
_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)+(0.0580P)²+1.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                5190
_reflns_number_total             6182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800938ysup1.cif
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509164
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
Cu1 Cu -0.29848(3) 0.05668(2) -0.41779(2) 0.04829(12) Uani 1 1 d .
Cu2 Cu 0.15325(3) -0.03897(2) -0.94347(2) 0.04994(13) Uani 1 1 d .
O1 O -0.32521(17) 0.18973(11) -0.43090(11) 0.0440(4) Uani 1 1 d .
O1W O 0.11047(18) -0.17096(12) -0.96492(12) 0.0490(5) Uani 1 1 d D
H1WA H 0.0473 -0.1773 -1.0084 0.074 Uiso 1 1 calc RD
H1WB H 0.1688 -0.1984 -0.9645 0.045(8) Uiso 1 1 d RD
O2 O -0.34595(18) 0.25559(14) -0.55448(12) 0.0578(5) Uani 1 1 d .
O2W O -0.3294(3) 0.29065(15) -0.22171(18) 0.0821(8) Uani 1 1 d D
H2WA H -0.2358 0.2802 -0.2245 0.075(11) Uiso 1 1 d RD
H2WB H -0.3193 0.2819 -0.1685 0.123(19) Uiso 1 1 d RD
O3 O -0.91809(18) 0.25782(14) -0.40507(12) 0.0563(5) Uani 1 1 d .
O3W O -0.1283(2) 0.25832(15) -0.30198(19) 0.0799(8) Uani 1 1 d D
H3WA H -0.1820 0.2297 -0.3498 0.103(15) Uiso 1 1 d RD
H3WB H -0.0585 0.2524 -0.3155 0.117(18) Uiso 1 1 d RD
O4 O -0.71832(19) 0.24587(16) -0.31339(12) 0.0675(7) Uani 1 1 d .
O5 O -0.84367(16) 0.23894(12) -0.69921(11) 0.0463(4) Uani 1 1 d .
H5A H -0.8006 0.2437 -0.7343 0.069 Uiso 1 1 calc R
N1 N -0.2214(2) 0.03875(13) -0.51028(14) 0.0420(5) Uani 1 1 d .
N2 N 0.0771(2) -0.02321(14) -0.84962(14) 0.0428(5) Uani 1 1 d .
N3 N -0.3705(2) 0.03844(13) -0.32316(15) 0.0433(5) Uani 1 1 d .
N4 N -0.7458(2) -0.01926(14) -0.02416(14) 0.0432(5) Uani 1 1 d .
C1 C -0.3925(2) 0.22359(15) -0.49931(15) 0.0360(5) Uani 1 1 d .
C2 C -0.5417(2) 0.22786(13) -0.51574(15) 0.0318(5) Uani 1 1 d .
C3 C -0.5969(2) 0.23334(14) -0.44647(14) 0.0335(5) Uani 1 1 d .
H3A H -0.5424 0.2315 -0.3895 0.040 Uiso 1 1 calc R
C4 C -0.7342(2) 0.24158(13) -0.46305(14) 0.0316(5) Uani 1 1 d .
C5 C -0.8148(2) 0.24257(14) -0.54815(15) 0.0334(5) Uani 1 1 d .
H5B H -0.9065 0.2472 -0.5591 0.040 Uiso 1 1 calc R
C6 C -0.7599(2) 0.23669(14) -0.61778(14) 0.0327(5) Uani 1 1 d .
C7 C -0.6227(2) 0.22992(13) -0.60078(14) 0.0321(5) Uani 1 1 d .
H7A H -0.5851 0.2268 -0.6466 0.039 Uiso 1 1 calc R
C8 C -0.7949(2) 0.24956(15) -0.38842(15) 0.0374(5) Uani 1 1 d .
C9 C -0.1312(3) 0.08942(16) -0.52392(18) 0.0474(6) Uani 1 1 d .
H9A H -0.1083 0.1338 -0.4881 0.057 Uiso 1 1 calc R
C10 C -0.0705(3) 0.07887(16) -0.58868(18) 0.0458(6) Uani 1 1 d .
H10A H -0.0088 0.1161 -0.5961 0.055 Uiso 1 1 calc R
C11 C -0.1011(2) 0.01295(14) -0.64291(15) 0.0358(5) Uani 1 1 d .
C12 C -0.1954(3) -0.03953(16) -0.62895(18) 0.0434(6) Uani 1 1 d .
H12A H -0.2205 -0.0841 -0.6643 0.052 Uiso 1 1 calc R
C13 C -0.2518(3) -0.02528(17) -0.56251(18) 0.0467(6) Uani 1 1 d .
H13A H -0.3136 -0.0616 -0.5535 0.056 Uiso 1 1 calc R
C14 C -0.0372(2) -0.00009(14) -0.71319(15) 0.0365(5) Uani 1 1 d .
C15 C -0.0289(3) -0.07524(16) -0.74720(18) 0.0485(6) Uani 1 1 d .
H15A H -0.0615 -0.1195 -0.7250 0.058 Uiso 1 1 calc R
C16 C 0.0281(3) -0.08385(17) -0.81425(19) 0.0507(7) Uani 1 1 d .
H16A H 0.0326 -0.1348 -0.8361 0.061 Uiso 1 1 calc R
C17 C 0.0711(3) 0.04969(17) -0.81574(19) 0.0488(7) Uani 1 1 d .
H17A H 0.1055 0.0929 -0.8386 0.059 Uiso 1 1 calc R
C18 C 0.0162(3) 0.06289(16) -0.74838(19) 0.0473(6) Uani 1 1 d .
H18A H 0.0149 0.1142 -0.7265 0.057 Uiso 1 1 calc R
C19 C -0.4058(4) -0.03441(18) -0.3041(2) 0.0610(9) Uani 1 1 d .
H19A H -0.3844 -0.0778 -0.3336 0.073 Uiso 1 1 calc R
C20 C -0.4725(3) -0.04843(17) -0.2428(2) 0.0572(8) Uani 1 1 d .
H20A H -0.4947 -0.1003 -0.2317 0.069 Uiso 1 1 calc R
C21 C -0.5063(2) 0.01471(14) -0.19786(15) 0.0363(5) Uani 1 1 d .
C22 C -0.4634(3) 0.08967(15) -0.21478(17) 0.0431(6) Uani 1 1 d .
H22A H -0.4789 0.1338 -0.1839 0.052 Uiso 1 1 calc R
C23 C -0.3977(3) 0.09884(15) -0.27739(17) 0.0430(6) Uani 1 1 d .
H23A H -0.3711 0.1498 -0.2881 0.052 Uiso 1 1 calc R
C24 C -0.5872(2) 0.00321(14) -0.13674(15) 0.0358(5) Uani 1 1 d .
C25 C -0.6548(3) -0.06755(17) -0.13532(19) 0.0510(7) Uani 1 1 d .
H25A H -0.6482 -0.1093 -0.1720 0.061 Uiso 1 1 calc R
C26 C -0.7320(3) -0.07576(18) -0.07918(18) 0.0512(7) Uani 1 1 d .
H26A H -0.7770 -0.1236 -0.0798 0.061 Uiso 1 1 calc R
C27 C -0.6803(3) 0.04935(16) -0.02556(19) 0.0495(7) Uani 1 1 d .
H27A H -0.6884 0.0901 0.0119 0.059 Uiso 1 1 calc R
C28 C -0.6015(3) 0.06227(16) -0.07992(19) 0.0481(6) Uani 1 1 d .
H28A H -0.5578 0.1108 -0.0784 0.058 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'
Cu Cu 0.3201 1.2651 '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'
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
N3 Cu1 N1 161.61(10) . .
N3 Cu1 O1 99.59(8) . .
N1 Cu1 O1 98.78(8) . .
N2 Cu2 N4 160.21(10) . 1_654
N2 Cu2 O1W 98.37(8) . .
N4 Cu2 O1W 100.89(8) 1_654 .
N2 Cu2 Cu2 80.07(7) . 3_553
N4 Cu2 Cu2 100.87(7) 1_654 3_553
O1W Cu2 Cu2 100.10(5) . 3_553
C1 O1 Cu1 123.54(17) . .
Cu2 O1W H1WA 109.5 . .
Cu2 O1W H1WB 117.7 . .
H1WA O1W H1WB 112.3 . .
H2WA O2W H2WB 100.0 . .
H3WA O3W H3WB 95.3 . .
C6 O5 H5A 109.5 . .
C9 N1 C13 117.4(2) . .
C9 N1 Cu1 120.33(18) . .
C13 N1 Cu1 122.28(18) . .
C16 N2 C17 116.8(2) . .
C16 N2 Cu2 121.78(18) . .
C17 N2 Cu2 121.40(18) . .
C23 N3 C19 116.9(2) . .
C23 N3 Cu1 120.99(17) . .
C19 N3 Cu1 121.91(18) . .
C26 N4 C27 116.4(2) . .
C26 N4 Cu2 120.70(19) . 1_456
C27 N4 Cu2 122.78(18) . 1_456
O2 C1 O1 125.3(2) . .
O2 C1 C2 116.8(2) . .
O1 C1 C2 117.9(2) . .
C7 C2 C3 120.4(2) . .
C7 C2 C1 119.02(19) . .
C3 C2 C1 120.5(2) . .
C4 C3 C2 119.6(2) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C5 C4 C3 119.7(2) . .
C5 C4 C8 120.2(2) . .
C3 C4 C8 120.1(2) . .
C4 C5 C6 120.8(2) . .
C4 C5 H5B 119.6 . .
C6 C5 H5B 119.6 . .
O5 C6 C7 122.9(2) . .
O5 C6 C5 118.0(2) . .
C7 C6 C5 119.2(2) . .
C2 C7 C6 120.26(19) . .
C2 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
O4 C8 O3 123.7(2) . .
O4 C8 C4 117.5(2) . .
O3 C8 C4 118.9(2) . .
N1 C9 C10 122.9(2) . .
N1 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C9 C10 C11 120.2(2) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C10 C11 C12 116.8(2) . .
C10 C11 C14 121.4(2) . .
C12 C11 C14 121.7(2) . .
C13 C12 C11 119.8(2) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
N1 C13 C12 122.9(2) . .
N1 C13 H13A 118.6 . .
C12 C13 H13A 118.6 . .
C15 C14 C18 117.0(2) . .
C15 C14 C11 121.8(2) . .
C18 C14 C11 121.3(2) . .
C16 C15 C14 119.5(2) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
N2 C16 C15 123.8(3) . .
N2 C16 H16A 118.1 . .
C15 C16 H16A 118.1 . .
N2 C17 C18 122.7(2) . .
N2 C17 H17A 118.7 . .
C18 C17 H17A 118.7 . .
C17 C18 C14 120.2(2) . .
C17 C18 H18A 119.9 . .
C14 C18 H18A 119.9 . .
N3 C19 C20 123.3(3) . .
N3 C19 H19A 118.3 . .
C20 C19 H19A 118.3 . .
C19 C20 C21 119.9(3) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C20 C21 C22 116.5(2) . .
C20 C21 C24 121.7(2) . .
C22 C21 C24 121.8(2) . .
C23 C22 C21 120.0(2) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
N3 C23 C22 123.2(2) . .
N3 C23 H23A 118.4 . .
C22 C23 H23A 118.4 . .
C28 C24 C25 116.8(2) . .
C28 C24 C21 122.3(2) . .
C25 C24 C21 121.0(2) . .
C26 C25 C24 119.6(2) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
N4 C26 C25 123.9(3) . .
N4 C26 H26A 118.0 . .
C25 C26 H26A 118.0 . .
N4 C27 C28 123.1(2) . .
N4 C27 H27A 118.4 . .
C28 C27 H27A 118.4 . .
C27 C28 C24 120.1(2) . .
C27 C28 H28A 119.9 . .
C24 C28 H28A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.904(2) .
Cu1 N1 1.906(2) .
Cu1 O1 2.2508(19) .
Cu2 N2 1.914(2) .
Cu2 N4 1.920(2) 1_654
Cu2 O1W 2.265(2) .
Cu2 Cu2 3.4633(8) 3_553
O1 C1 1.258(3) .
O1W H1WA 0.8200 .
O1W H1WB 0.7633 .
O2 C1 1.248(3) .
O2W H2WA 1.0099 .
O2W H2WB 0.8432 .
O3 C8 1.250(3) .
O3W H3WA 0.9436 .
O3W H3WB 0.8262 .
O4 C8 1.244(3) .
O5 C6 1.351(3) .
O5 H5A 0.8200 .
N1 C9 1.335(3) .
N1 C13 1.343(3) .
N2 C16 1.337(3) .
N2 C17 1.347(4) .
N3 C23 1.329(3) .
N3 C19 1.337(4) .
N4 C26 1.331(3) .
N4 C27 1.343(4) .
N4 Cu2 1.920(2) 1_456
C1 C2 1.512(3) .
C2 C7 1.387(3) .
C2 C3 1.395(3) .
C3 C4 1.393(3) .
C3 H3A 0.9300 .
C4 C5 1.386(3) .
C4 C8 1.514(3) .
C5 C6 1.399(3) .
C5 H5B 0.9300 .
C6 C7 1.389(3) .
C7 H7A 0.9300 .
C9 C10 1.376(3) .
C9 H9A 0.9300 .
C10 C11 1.387(4) .
C10 H10A 0.9300 .
C11 C12 1.389(3) .
C11 C14 1.483(3) .
C12 C13 1.380(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.386(3) .
C14 C18 1.388(4) .
C15 C16 1.379(3) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.381(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.380(4) .
C19 H19A 0.9300 .
C20 C21 1.383(4) .
C20 H20A 0.9300 .
C21 C22 1.388(3) .
C21 C24 1.481(3) .
C22 C23 1.380(3) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C28 1.383(3) .
C24 C25 1.385(4) .
C25 C26 1.379(3) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.379(4) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
