#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106497.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_7106497
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 H4 Cu2 N2 O7'
_chemical_formula_sum            'C6 H4 Cu2 N2 O7'
_chemical_formula_weight         343.19
_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                 90.803(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9845(9)
_cell_length_b                   9.456(2)
_cell_length_c                   18.431(5)
_cell_measurement_reflns_used    3013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1537
_cell_volume                     868.6(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 28.5714
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  Saturn724
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0475
_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)+(0.1917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                1792
_reflns_number_total             1924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05763k.txt
_cod_data_source_block           2D-Cu
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106497
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 0.14020(12) 0.73032(7) 0.25259(3) 0.0209(3) Uani 1 1 d . . .
Cu2 Cu -0.26697(14) 0.65356(6) 0.10738(3) 0.0262(3) Uani 1 1 d . . .
O1 O 0.0025(7) 0.9038(4) 0.20918(19) 0.0241(8) Uani 1 1 d . . .
O1W O -0.1773(10) 0.4719(5) 0.0667(3) 0.0434(12) Uani 1 1 d . . .
O2 O -0.4331(8) 1.3417(4) 0.2068(2) 0.0264(8) Uani 1 1 d . . .
O3 O -0.8123(9) 1.3174(5) 0.1418(3) 0.0395(11) Uani 1 1 d . . .
O4 O -0.8958(10) 0.8201(6) 0.0127(3) 0.0480(14) Uani 1 1 d . . .
O5 O -0.5579(9) 0.6763(4) 0.0392(2) 0.0336(10) Uani 1 1 d . . .
O6 O -0.0737(15) 0.6217(5) 0.1928(3) 0.077(2) Uani 1 1 d . . .
N1 N -0.2914(8) 1.0786(4) 0.1840(2) 0.0193(8) Uani 1 1 d . . .
N2 N -0.3416(9) 0.8551(4) 0.1288(2) 0.0211(9) Uani 1 1 d . . .
C1 C -0.2054(9) 0.9428(5) 0.1757(2) 0.0188(10) Uani 1 1 d . . .
C2 C -0.5046(9) 1.1255(5) 0.1457(2) 0.0181(9) Uani 1 1 d . . .
C3 C -0.5909(11) 1.2745(5) 0.1652(3) 0.0223(10) Uani 1 1 d . . .
C4 C -0.6411(9) 1.0404(6) 0.0958(2) 0.0226(10) Uani 1 1 d . . .
H1 H -0.7877 1.0745 0.0673 0.027 Uiso 1 1 calc R . .
C5 C -0.5506(9) 0.9051(5) 0.0905(2) 0.0196(9) Uani 1 1 d . . .
C6 C -0.6865(11) 0.7962(6) 0.0422(3) 0.0275(11) 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'
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
_geom_angle_publ_flag
O6 Cu1 O2 164.1(3) . 2_545 ?
O6 Cu1 O1 91.50(18) . . ?
O2 Cu1 O1 87.71(15) 2_545 . ?
O6 Cu1 N1 99.28(19) . 2_545 ?
O2 Cu1 N1 83.58(16) 2_545 2_545 ?
O1 Cu1 N1 167.61(16) . 2_545 ?
O6 Cu2 O5 162.1(3) . . ?
O6 Cu2 O1W 93.7(2) . . ?
O5 Cu2 O1W 91.26(18) . . ?
O6 Cu2 N2 94.8(2) . . ?
O5 Cu2 N2 83.15(18) . . ?
O1W Cu2 N2 168.1(2) . . ?
C1 O1 Cu1 137.3(3) . . ?
C3 O2 Cu1 114.8(3) . 2 ?
C6 O5 Cu2 115.9(3) . . ?
Cu1 O6 Cu2 135.0(3) . . ?
C2 N1 C1 120.0(4) . . ?
C2 N1 Cu1 111.1(3) . 2 ?
C1 N1 Cu1 128.9(3) . 2 ?
C5 N2 C1 119.6(4) . . ?
C5 N2 Cu2 112.4(3) . . ?
C1 N2 Cu2 128.0(3) . . ?
O1 C1 N1 118.7(4) . . ?
O1 C1 N2 122.0(4) . . ?
N1 C1 N2 119.2(4) . . ?
N1 C2 C4 122.1(4) . . ?
N1 C2 C3 114.1(4) . . ?
C4 C2 C3 123.7(4) . . ?
O3 C3 O2 125.9(5) . . ?
O3 C3 C2 118.3(5) . . ?
O2 C3 C2 115.7(4) . . ?
C5 C4 C2 115.6(4) . . ?
C5 C4 H1 122.2 . . ?
C2 C4 H1 122.2 . . ?
N2 C5 C4 123.5(4) . . ?
N2 C5 C6 114.1(5) . . ?
C4 C5 C6 122.4(5) . . ?
O4 C6 O5 124.9(5) . . ?
O4 C6 C5 121.4(5) . . ?
O5 C6 C5 113.6(5) . . ?
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 1.837(5) . ?
Cu1 O2 1.942(4) 2_545 ?
Cu1 O1 1.946(4) . ?
Cu1 N1 1.992(4) 2_545 ?
Cu2 O6 1.858(4) . ?
Cu2 O5 1.918(4) . ?
Cu2 O1W 1.930(4) . ?
Cu2 N2 1.982(4) . ?
O1 C1 1.254(6) . ?
O2 C3 1.263(6) . ?
O2 Cu1 1.942(4) 2 ?
O3 C3 1.247(7) . ?
O4 C6 1.192(7) . ?
O5 C6 1.304(7) . ?
N1 C2 1.342(6) . ?
N1 C1 1.363(6) . ?
N1 Cu1 1.992(4) 2 ?
N2 C5 1.337(6) . ?
N2 C1 1.371(6) . ?
C2 C4 1.394(7) . ?
C2 C3 1.517(7) . ?
C4 C5 1.360(7) . ?
C4 H1 0.9500 . ?
C5 C6 1.514(7) . ?
