#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:00:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180055 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050157.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_7050157
loop_
_publ_author_name
'Hou, Hongwei'
'Xie, Lixia'
'Li, Gang'
'Ge, Tiezhu'
'Fan, Yaoting'
'Zhu, Yu'
_publ_section_title
;
 Synthesis and crystal structures of a series of complexes based on a
 rigid angular ligand and the magnetic properties of the Cu(ii) polymer
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              191
_journal_paper_doi               10.1039/b307384j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C22 H28 Cu2 N4 O11'
_chemical_formula_weight         651.56
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.829(6)
_cell_length_b                   13.139(3)
_cell_length_c                   8.5558(17)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     3224.1(13)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.8805
_diffrn_measured_fraction_theta_max 0.8805
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3234
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7902
_exptl_absorpt_correction_T_min  0.7708
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0843P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                1245
_reflns_number_total             1922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307384j.txt
_cod_data_source_block           Polymer_2
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3224.1(11)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7050157
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21318(3) 0.78290(9) 0.04033(14) 0.0418(5) Uani 1 1 d . . .
O1 O 0.0000 0.8951(7) 0.2500 0.055(3) Uani 1 2 d S . .
O2 O 0.24385(19) 0.9155(5) 0.0562(9) 0.059(2) Uani 1 1 d . . .
O3 O 0.3063(2) 0.8598(5) -0.0127(9) 0.058(2) Uani 1 1 d . . .
O4 O 0.1860(2) 0.8066(5) -0.1947(8) 0.057(2) Uani 1 1 d . . .
O5 O 0.2491(2) 0.7494(5) -0.2600(8) 0.052(2) Uani 1 1 d . . .
O6 O 0.0632(5) 0.6326(17) -0.392(3) 0.278(10) Uani 1 1 d . . .
H6 H 0.0828 0.6746 -0.3467 0.417 Uiso 1 1 calc R . .
N1 N 0.1522(2) 0.8393(6) 0.1123(9) 0.044(2) Uani 1 1 d . . .
N2 N 0.0214(3) 1.0545(7) 0.2300(14) 0.084(3) Uani 1 1 d . . .
C1 C 0.1495(3) 0.9360(9) 0.1508(12) 0.054(3) Uani 1 1 d . . .
H1B H 0.1747 0.9777 0.1518 0.064 Uiso 1 1 calc R . .
C2 C 0.1115(3) 0.9801(7) 0.1900(12) 0.049(3) Uani 1 1 d . . .
H2C H 0.1112 1.0487 0.2166 0.059 Uiso 1 1 calc R . .
C3 C 0.0744(3) 0.9176(9) 0.1876(12) 0.047(3) Uani 1 1 d . . .
C4 C 0.0770(3) 0.8164(9) 0.1513(13) 0.059(3) Uani 1 1 d . . .
H4A H 0.0527 0.7725 0.1526 0.071 Uiso 1 1 calc R . .
C5 C 0.1162(3) 0.7806(8) 0.1128(12) 0.056(3) Uani 1 1 d . . .
H5A H 0.1173 0.7122 0.0861 0.068 Uiso 1 1 calc R . .
C6 C 0.0332(3) 0.9605(8) 0.2231(12) 0.052(3) Uani 1 1 d . . .
C7 C 0.2820(4) 0.9269(9) 0.0265(13) 0.057(3) Uani 1 1 d . . .
C8 C 0.3001(3) 1.0383(8) 0.0362(16) 0.077(4) Uani 1 1 d . . .
H8A H 0.2783 1.0826 0.0664 0.116 Uiso 1 1 calc R . .
H8B H 0.3035 1.0585 -0.0679 0.116 Uiso 1 1 calc R . .
H8C H 0.3298 1.0427 0.1161 0.116 Uiso 1 1 calc R . .
C9 C 0.2088(3) 0.7865(8) -0.2955(11) 0.045(2) Uani 1 1 d . . .
C10 C 0.1847(4) 0.8074(8) -0.4733(12) 0.067(3) Uani 1 1 d . . .
H10A H 0.1543 0.8356 -0.4831 0.101 Uiso 1 1 calc R . .
H10B H 0.1816 0.7450 -0.5337 0.101 Uiso 1 1 calc R . .
H10C H 0.2029 0.8549 -0.5155 0.101 Uiso 1 1 calc R . .
C11 C 0.0861(10) 0.505(4) -0.339(3) 0.39(3) 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
_geom_angle_publ_flag
O5 Cu1 O2 89.5(3) 7_565 . ?
O5 Cu1 O3 88.9(3) 7_565 7_565 ?
O2 Cu1 O3 168.4(2) . 7_565 ?
O5 Cu1 O4 168.6(2) 7_565 . ?
O2 Cu1 O4 89.1(3) . . ?
O3 Cu1 O4 90.2(3) 7_565 . ?
O5 Cu1 N1 96.1(3) 7_565 . ?
O2 Cu1 N1 95.0(3) . . ?
O3 Cu1 N1 96.6(3) 7_565 . ?
O4 Cu1 N1 95.3(3) . . ?
O5 Cu1 Cu1 83.01(18) 7_565 7_565 ?
O2 Cu1 Cu1 84.38(18) . 7_565 ?
O3 Cu1 Cu1 83.97(19) 7_565 7_565 ?
O4 Cu1 Cu1 85.58(18) . 7_565 ?
N1 Cu1 Cu1 178.9(2) . 7_565 ?
C6 O1 C6 102.8(10) . 2 ?
C7 O2 Cu1 122.1(7) . . ?
C7 O3 Cu1 122.3(6) . 7_565 ?
C9 O4 Cu1 121.0(6) . . ?
C9 O5 Cu1 125.3(6) . 7_565 ?
C5 N1 C1 117.0(8) . . ?
C5 N1 Cu1 122.6(7) . . ?
C1 N1 Cu1 120.4(6) . . ?
C6 N2 N2 106.7(5) . 2 ?
N1 C1 C2 124.8(9) . . ?
C3 C2 C1 116.9(9) . . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 C6 119.2(10) . . ?
C4 C3 C6 121.6(9) . . ?
C3 C4 C5 119.3(9) . . ?
N1 C5 C4 122.9(10) . . ?
N2 C6 O1 111.8(8) . . ?
N2 C6 C3 129.5(9) . . ?
O1 C6 C3 118.7(9) . . ?
O3 C7 O2 127.2(10) . . ?
O3 C7 C8 117.4(9) . . ?
O2 C7 C8 115.4(10) . . ?
O5 C9 O4 125.1(9) . . ?
O5 C9 C10 118.2(8) . . ?
O4 C9 C10 116.8(8) . . ?
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
Cu1 O5 1.954(6) 7_565 ?
Cu1 O2 1.955(6) . ?
Cu1 O3 1.958(7) 7_565 ?
Cu1 O4 1.975(6) . ?
Cu1 N1 2.202(7) . ?
Cu1 Cu1 2.623(2) 7_565 ?
O1 C6 1.377(10) . ?
O1 C6 1.377(10) 2 ?
O2 C7 1.241(11) . ?
O3 C7 1.245(12) . ?
O3 Cu1 1.958(7) 7_565 ?
O4 C9 1.264(10) . ?
O5 C9 1.253(10) . ?
O5 Cu1 1.954(6) 7_565 ?
O6 C11 1.81(4) . ?
N1 C5 1.324(11) . ?
N1 C1 1.320(12) . ?
N2 C6 1.291(12) . ?
N2 N2 1.408(14) 2 ?
C1 C2 1.394(11) . ?
C2 C3 1.373(11) . ?
C3 C4 1.372(13) . ?
C3 C6 1.459(12) . ?
C4 C5 1.380(12) . ?
C7 C8 1.555(14) . ?
C9 C10 1.518(13) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cu1 O2 C7 83.9(8) 7_565 . . . ?
O3 Cu1 O2 C7 1(2) 7_565 . . . ?
O4 Cu1 O2 C7 -84.8(8) . . . . ?
N1 Cu1 O2 C7 180.0(8) . . . . ?
Cu1 Cu1 O2 C7 0.8(8) 7_565 . . . ?
O5 Cu1 O4 C9 1.2(19) 7_565 . . . ?
O2 Cu1 O4 C9 84.1(8) . . . . ?
O3 Cu1 O4 C9 -84.2(8) 7_565 . . . ?
N1 Cu1 O4 C9 179.1(8) . . . . ?
Cu1 Cu1 O4 C9 -0.3(7) 7_565 . . . ?
O5 Cu1 N1 C5 -94.6(8) 7_565 . . . ?
O2 Cu1 N1 C5 175.4(8) . . . . ?
O3 Cu1 N1 C5 -4.9(8) 7_565 . . . ?
O4 Cu1 N1 C5 85.9(8) . . . . ?
Cu1 Cu1 N1 C5 -129(12) 7_565 . . . ?
O5 Cu1 N1 C1 88.3(7) 7_565 . . . ?
O2 Cu1 N1 C1 -1.8(8) . . . . ?
O3 Cu1 N1 C1 177.9(7) 7_565 . . . ?
O4 Cu1 N1 C1 -91.3(8) . . . . ?
Cu1 Cu1 N1 C1 54(13) 7_565 . . . ?
C5 N1 C1 C2 -0.6(15) . . . . ?
Cu1 N1 C1 C2 176.7(7) . . . . ?
N1 C1 C2 C3 -0.2(15) . . . . ?
C1 C2 C3 C4 1.5(15) . . . . ?
C1 C2 C3 C6 -178.2(9) . . . . ?
C2 C3 C4 C5 -2.1(16) . . . . ?
C6 C3 C4 C5 177.6(9) . . . . ?
C1 N1 C5 C4 0.0(15) . . . . ?
Cu1 N1 C5 C4 -177.3(8) . . . . ?
C3 C4 C5 N1 1.4(17) . . . . ?
N2 N2 C6 O1 2.4(16) 2 . . . ?
N2 N2 C6 C3 -179.5(11) 2 . . . ?
C6 O1 C6 N2 -1.0(7) 2 . . . ?
C6 O1 C6 C3 -179.3(11) 2 . . . ?
C2 C3 C6 N2 13.8(18) . . . . ?
C4 C3 C6 N2 -165.9(12) . . . . ?
C2 C3 C6 O1 -168.1(8) . . . . ?
C4 C3 C6 O1 12.1(15) . . . . ?
Cu1 O3 C7 O2 1.5(16) 7_565 . . . ?
Cu1 O3 C7 C8 -177.0(8) 7_565 . . . ?
Cu1 O2 C7 O3 -1.7(15) . . . . ?
Cu1 O2 C7 C8 176.9(7) . . . . ?
Cu1 O5 C9 O4 -1.7(14) 7_565 . . . ?
Cu1 O5 C9 C10 179.6(7) 7_565 . . . ?
Cu1 O4 C9 O5 1.2(14) . . . . ?
Cu1 O4 C9 C10 179.9(7) . . . . ?
