#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018417.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_7018417
loop_
_publ_author_name
'Wriedt, Mario'
'Zhou, Hong-Cai Joe'
_publ_section_title
;
 Systematic investigations on magneto-structural correlations of
 copper(ii) coordination polymers based on organic ligands with mixed
 carboxylic and nitrogen-based moieties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4207
_journal_page_last               4216
_journal_paper_doi               10.1039/c2dt11965j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C6 H6 Cu N6 O3'
_chemical_formula_sum            'C6 H6 Cu N6 O3'
_chemical_formula_weight         273.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.272(3)
_cell_length_b                   6.864(3)
_cell_length_c                   14.484(5)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.53
_cell_volume                     919.5(6)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6881
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0201
_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)+(0.0234P)²+0.8815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1663
_reflns_number_total             1817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11965j.txt
_cod_data_source_block           mw249
_cod_original_cell_volume        919.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7018417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.47213(2) 0.51187(3) 0.359172(14) 0.00940(9) Uani 1 1 d .
N1 N 0.67804(17) 0.9553(2) 0.49430(11) 0.0134(3) Uani 1 1 d .
N2 N 0.65954(17) 0.8589(2) 0.57332(11) 0.0140(3) Uani 1 1 d .
N3 N 0.58348(16) 0.6980(2) 0.55372(10) 0.0104(3) Uani 1 1 d .
N4 N 0.55159(16) 0.6880(2) 0.46249(10) 0.0098(3) Uani 1 1 d .
C1 C 0.61040(19) 0.8468(3) 0.42811(13) 0.0105(4) Uani 1 1 d .
C2 C 0.59797(18) 0.8745(3) 0.32534(12) 0.0106(4) Uani 1 1 d .
O1 O 0.53549(14) 0.73340(18) 0.28153(9) 0.0125(3) Uani 1 1 d .
O2 O 0.64897(14) 1.02136(18) 0.29024(9) 0.0133(3) Uani 1 1 d .
N11 N 0.24066(17) 0.6623(2) 0.35261(11) 0.0127(3) Uani 1 1 d .
N12 N 0.08098(16) 0.8671(2) 0.26104(10) 0.0108(3) Uani 1 1 d .
C11 C 0.20157(19) 0.7609(3) 0.27563(12) 0.0113(4) Uani 1 1 d .
H11A H 0.2648 0.7554 0.2269 0.014 Uiso 1 1 calc R
C12 C -0.00712(19) 0.8776(3) 0.33112(13) 0.0131(4) Uani 1 1 d .
H12A H -0.0932 0.9528 0.3236 0.016 Uiso 1 1 calc R
C13 C 0.0255(2) 0.7815(3) 0.41343(13) 0.0157(4) Uani 1 1 d .
H13A H -0.0366 0.7888 0.4627 0.019 Uiso 1 1 calc R
C14 C 0.1524(2) 0.6734(3) 0.42182(13) 0.0151(4) Uani 1 1 d .
H14A H 0.1772 0.6059 0.4779 0.018 Uiso 1 1 calc R
O1W O 0.71597(14) 0.38930(19) 0.36637(9) 0.0143(3) Uani 1 1 d .
H1W H 0.7638 0.4292 0.3230 0.021 Uiso 1 1 d R
H2W H 0.7049 0.2740 0.3478 0.021 Uiso 1 1 d 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'
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
O1 Cu1 N3 175.14(6) . 3_666
O1 Cu1 N4 81.70(6) . .
N3 Cu1 N4 93.46(7) 3_666 .
O1 Cu1 N12 87.32(6) . 2_545
N3 Cu1 N12 97.47(7) 3_666 2_545
N4 Cu1 N12 168.19(6) . 2_545
O1 Cu1 N11 87.00(6) . .
N3 Cu1 N11 93.76(6) 3_666 .
N4 Cu1 N11 92.90(6) . .
N12 Cu1 N11 90.84(6) 2_545 .
O1 Cu1 O1W 88.73(5) . .
N3 Cu1 O1W 90.24(5) 3_666 .
N4 Cu1 O1W 83.39(5) . .
N12 Cu1 O1W 92.07(5) 2_545 .
N11 Cu1 O1W 174.71(5) . .
C1 N1 N2 104.82(15) . .
N3 N2 N1 108.93(15) . .
N2 N3 N4 109.33(14) . .
N2 N3 Cu1 128.16(12) . 3_666
N4 N3 Cu1 122.46(11) . 3_666
C1 N4 N3 105.08(15) . .
C1 N4 Cu1 110.50(12) . .
N3 N4 Cu1 143.79(12) . .
N4 C1 N1 111.84(16) . .
N4 C1 C2 118.10(16) . .
N1 C1 C2 130.00(17) . .
O2 C2 O1 126.00(17) . .
O2 C2 C1 120.46(16) . .
O1 C2 C1 113.52(16) . .
C2 O1 Cu1 115.99(12) . .
C11 N11 C14 116.90(16) . .
C11 N11 Cu1 116.45(12) . .
C14 N11 Cu1 126.30(12) . .
C11 N12 C12 116.99(16) . .
C11 N12 Cu1 123.36(13) . 2
C12 N12 Cu1 119.65(12) . 2
N11 C11 N12 125.68(17) . .
N12 C12 C13 121.18(17) . .
C12 C13 C14 117.67(17) . .
N11 C14 C13 121.56(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.0038(14) .
Cu1 N3 2.0063(16) 3_666
Cu1 N4 2.0219(16) .
Cu1 N12 2.0349(16) 2_545
Cu1 N11 2.3774(17) .
Cu1 O1W 2.4076(15) .
N1 C1 1.335(2) .
N1 N2 1.343(2) .
N2 N3 1.330(2) .
N3 N4 1.335(2) .
N3 Cu1 2.0063(16) 3_666
N4 C1 1.331(2) .
C1 C2 1.497(3) .
C2 O2 1.238(2) .
C2 O1 1.274(2) .
N11 C11 1.333(2) .
N11 C14 1.340(2) .
N12 C11 1.339(2) .
N12 C12 1.349(2) .
N12 Cu1 2.0349(16) 2
C12 C13 1.378(3) .
C13 C14 1.389(3) .
