#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106496.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_7106496
loop_
_publ_author_name
'Chao Chen'
'Jian-Ke Sun'
'Wei Li'
'Chang-Neng Chen'
'Jie Zhang'
_publ_section_title
;
 Structural interconversion between a chain polymer and a two-dimensional
 network accompanied by tunable magnetic properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              6683
_journal_paper_doi               10.1039/c0cc05763k
_journal_year                    2011
_chemical_formula_moiety         'C6 H12 Cu2 N2 O11'
_chemical_formula_sum            'C6 H12 Cu2 N2 O11'
_chemical_formula_weight         415.26
_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                 96.601(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9264(11)
_cell_length_b                   18.236(3)
_cell_length_c                   10.1180(15)
_cell_measurement_reflns_used    1188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4526
_cell_measurement_theta_min      2.9604
_cell_volume                     1269.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9493
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0463
_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)+(0.0551P)²+1.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                2193
_reflns_number_total             2875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05763k.txt
_cod_data_source_block           1D-Cu
_cod_original_cell_volume        1269.5(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106496
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20673(9) 0.22245(3) 0.24046(5) 0.02490(18) Uani 1 1 d . . .
Cu2 Cu 0.10593(9) 0.39982(3) 0.29774(5) 0.02468(18) Uani 1 1 d . . .
O1 O 0.1727(6) 0.27272(18) 0.0641(3) 0.0317(9) Uani 1 1 d . . .
O1W O 0.5224(6) 0.2744(2) 0.2896(4) 0.0480(11) Uani 1 1 d . . .
O2 O 0.3200(6) 0.36180(19) -0.3469(3) 0.0308(8) Uani 1 1 d . . .
O2W O -0.1210(6) 0.1679(2) 0.1407(4) 0.0374(9) Uani 1 1 d . . .
O3 O 0.3705(6) 0.4823(2) -0.3243(4) 0.0421(10) Uani 1 1 d . . .
O3W O -0.0470(7) 0.4249(2) 0.4469(4) 0.0374(10) Uani 1 1 d . . .
O4 O 0.2267(6) 0.58870(18) 0.1342(3) 0.0356(9) Uani 1 1 d . . .
O4W O 0.4212(5) 0.4004(2) 0.4068(3) 0.0328(8) Uani 1 1 d . . .
O5 O 0.1277(5) 0.50513(18) 0.2712(3) 0.0310(8) Uani 1 1 d . . .
O5W O 0.3264(7) 0.7055(3) -0.0345(4) 0.0540(12) Uani 1 1 d . . .
O6 O 0.0758(5) 0.29797(18) 0.3232(3) 0.0280(8) Uani 1 1 d . . .
N1 N 0.2312(6) 0.3492(2) -0.1026(4) 0.0209(8) Uani 1 1 d . . .
N2 N 0.1838(6) 0.3964(2) 0.1103(4) 0.0207(8) Uani 1 1 d . . .
C1 C 0.1953(7) 0.3376(2) 0.0274(4) 0.0211(9) Uani 1 1 d . . .
C2 C 0.2748(7) 0.4168(2) -0.1408(4) 0.0207(9) Uani 1 1 d . . .
C3 C 0.3278(7) 0.4225(3) -0.2826(5) 0.0253(10) Uani 1 1 d . . .
C4 C 0.2743(7) 0.4768(3) -0.0580(4) 0.0234(10) Uani 1 1 d . . .
H1 H 0.3098 0.5243 -0.0853 0.028 Uiso 1 1 calc R . .
C5 C 0.2194(7) 0.4640(2) 0.0661(4) 0.0214(9) Uani 1 1 d . . .
C6 C 0.1910(7) 0.5249(3) 0.1638(4) 0.0244(10) Uani 1 1 d . . .
H2 H -0.118(13) 0.455(5) 0.430(9) 0.10(3) Uiso 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
O6 Cu1 O2 174.53(16) . 4_566 ?
O6 Cu1 O1 92.72(14) . . ?
O2 Cu1 O1 88.26(14) 4_566 . ?
O6 Cu1 N1 97.05(14) . 4_566 ?
O2 Cu1 N1 81.31(14) 4_566 4_566 ?
O1 Cu1 N1 167.63(14) . 4_566 ?
O6 Cu1 O1W 95.35(15) . . ?
O2 Cu1 O1W 90.01(15) 4_566 . ?
O1 Cu1 O1W 90.89(15) . . ?
N1 Cu1 O1W 95.72(16) 4_566 . ?
O6 Cu2 O5 178.10(16) . . ?
O6 Cu2 O3W 92.63(15) . . ?
O5 Cu2 O3W 86.22(15) . . ?
O6 Cu2 N2 98.19(14) . . ?
O5 Cu2 N2 82.44(14) . . ?
O3W Cu2 N2 159.17(17) . . ?
O6 Cu2 O4W 92.98(15) . . ?
O5 Cu2 O4W 88.72(14) . . ?
O3W Cu2 O4W 101.02(16) . . ?
N2 Cu2 O4W 96.16(14) . . ?
C1 O1 Cu1 133.7(3) . . ?
C3 O2 Cu1 116.1(3) . 4_565 ?
Cu2 O3W H2 113(7) . . ?
C6 O5 Cu2 116.0(3) . . ?
Cu2 O6 Cu1 126.01(17) . . ?
C2 N1 C1 119.2(4) . . ?
C2 N1 Cu1 111.4(3) . 4_565 ?
C1 N1 Cu1 129.2(3) . 4_565 ?
C5 N2 C1 119.2(4) . . ?
C5 N2 Cu2 111.2(3) . . ?
C1 N2 Cu2 129.5(3) . . ?
O1 C1 N2 122.6(4) . . ?
O1 C1 N1 117.9(4) . . ?
N2 C1 N1 119.5(4) . . ?
N1 C2 C4 122.7(4) . . ?
N1 C2 C3 115.0(4) . . ?
C4 C2 C3 122.3(4) . . ?
O3 C3 O2 126.5(4) . . ?
O3 C3 C2 118.8(4) . . ?
O2 C3 C2 114.7(4) . . ?
C5 C4 C2 116.1(4) . . ?
C5 C4 H1 121.9 . . ?
C2 C4 H1 121.9 . . ?
N2 C5 C4 122.8(4) . . ?
N2 C5 C6 114.4(4) . . ?
C4 C5 C6 122.8(4) . . ?
O4 C6 O5 125.1(4) . . ?
O4 C6 C5 119.2(4) . . ?
O5 C6 C5 115.6(4) . . ?
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 O6 1.896(3) . ?
Cu1 O2 1.979(3) 4_566 ?
Cu1 O1 1.996(3) . ?
Cu1 N1 2.048(4) 4_566 ?
Cu1 O1W 2.382(4) . ?
Cu2 O6 1.890(3) . ?
Cu2 O5 1.947(3) . ?
Cu2 O3W 1.995(4) . ?
Cu2 N2 2.031(4) . ?
Cu2 O4W 2.330(4) . ?
O1 C1 1.256(6) . ?
O2 C3 1.281(6) . ?
O2 Cu1 1.979(3) 4_565 ?
O3 C3 1.219(6) . ?
O3W H2 0.74(9) . ?
O4 C6 1.233(6) . ?
O5 C6 1.271(5) . ?
N1 C2 1.335(6) . ?
N1 C1 1.383(5) . ?
N1 Cu1 2.048(4) 4_565 ?
N2 C5 1.343(6) . ?
N2 C1 1.369(6) . ?
C2 C4 1.378(6) . ?
C2 C3 1.525(6) . ?
C4 C5 1.374(6) . ?
C4 H1 0.9500 . ?
C5 C6 1.515(6) . ?
