#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018419.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_7018419
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         'C7 H6 Cu N6 O3'
_chemical_formula_sum            'C7 H6 Cu N6 O3'
_chemical_formula_weight         285.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 101.016(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.633(6)
_cell_length_b                   12.718(9)
_cell_length_c                   10.105(7)
_cell_measurement_reflns_used    11113
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.60
_cell_volume                     962.9(12)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10832
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0375
_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)+(0.0518P)²+0.8129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1815
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11965j.txt
_cod_data_source_block           mw242w
_cod_original_cell_volume        963.0(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7018419
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 0.20952(5) 0.55719(3) 0.63544(4) 0.02250(14) Uani 1 1 d .
O1 O 0.2039(3) 0.68772(18) 0.7422(2) 0.0278(5) Uani 1 1 d .
O2 O 0.0337(3) 0.82763(18) 0.7684(2) 0.0312(5) Uani 1 1 d .
C1 C 0.0610(4) 0.7434(3) 0.7152(3) 0.0255(7) Uani 1 1 d .
C2 C -0.0786(4) 0.6955(2) 0.6069(3) 0.0225(6) Uani 1 1 d .
N1 N -0.0388(3) 0.6040(2) 0.5557(3) 0.0230(5) Uani 1 1 d .
N2 N -0.1858(4) 0.5781(2) 0.4657(3) 0.0239(6) Uani 1 1 d .
N3 N -0.3086(4) 0.6515(2) 0.4643(3) 0.0251(6) Uani 1 1 d .
N4 N -0.2441(4) 0.7271(2) 0.5548(3) 0.0256(6) Uani 1 1 d .
N11 N 0.4393(4) 0.5212(2) 0.7578(3) 0.0234(6) Uani 1 1 d .
N12 N 0.9415(4) 0.4665(2) 1.0044(3) 0.0281(6) Uani 1 1 d .
C11 C 0.4747(4) 0.4312(2) 0.8274(3) 0.0242(7) Uani 1 1 d .
H11A H 0.3845 0.3789 0.8195 0.029 Uiso 1 1 calc R
C12 C 0.6401(4) 0.4119(3) 0.9114(3) 0.0251(7) Uani 1 1 d .
H12A H 0.6616 0.3485 0.9614 0.030 Uiso 1 1 calc R
C13 C 0.7718(4) 0.4886(3) 0.9194(3) 0.0236(6) Uani 1 1 d .
C14 C 0.7333(4) 0.5827(3) 0.8486(3) 0.0246(7) Uani 1 1 d .
H14A H 0.8206 0.6366 0.8546 0.029 Uiso 1 1 calc R
C15 C 0.5668(4) 0.5959(3) 0.7701(3) 0.0243(7) Uani 1 1 d .
H15A H 0.5405 0.6602 0.7225 0.029 Uiso 1 1 calc R
O1W O 0.3180(3) 0.6369(2) 0.4752(2) 0.0334(6) Uani 1 1 d .
H1O1 H 0.4137 0.6377 0.4456 0.050 Uiso 1 1 d R
H2O1 H 0.2454 0.6556 0.4060 0.050 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 N2 172.81(11) . 3_566
O1 Cu1 N11 87.87(10) . .
N2 Cu1 N11 95.89(11) 3_566 .
O1 Cu1 N1 81.54(10) . .
N2 Cu1 N1 93.68(11) 3_566 .
N11 Cu1 N1 165.70(11) . .
O1 Cu1 O1W 93.73(11) . .
N2 Cu1 O1W 91.75(12) 3_566 .
N11 Cu1 O1W 98.72(11) . .
N1 Cu1 O1W 91.58(11) . .
C1 O1 Cu1 116.8(2) . .
O2 C1 O1 126.4(3) . .
O2 C1 C2 120.9(3) . .
O1 C1 C2 112.7(3) . .
N1 C2 N4 112.3(3) . .
N1 C2 C1 117.1(3) . .
N4 C2 C1 130.6(3) . .
C2 N1 N2 104.7(3) . .
C2 N1 Cu1 111.8(2) . .
N2 N1 Cu1 143.4(2) . .
N3 N2 N1 109.5(2) . .
N3 N2 Cu1 127.6(2) . 3_566
N1 N2 Cu1 122.8(2) . 3_566
N2 N3 N4 109.2(2) . .
C2 N4 N3 104.3(3) . .
C11 N11 C15 118.8(3) . .
C11 N11 Cu1 125.8(2) . .
C15 N11 Cu1 115.4(2) . .
N12 N12 C13 113.5(3) 3_767 .
N11 C11 C12 122.3(3) . .
C13 C12 C11 118.0(3) . .
C12 C13 C14 119.4(3) . .
C12 C13 N12 117.1(3) . .
C14 C13 N12 123.5(3) . .
C15 C14 C13 118.8(3) . .
N11 C15 C14 122.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.985(2) .
Cu1 N2 1.992(3) 3_566
Cu1 N11 1.996(3) .
Cu1 N1 2.003(3) .
Cu1 O1W 2.202(3) .
O1 C1 1.285(4) .
O2 C1 1.234(4) .
C1 C2 1.503(4) .
C2 N1 1.331(4) .
C2 N4 1.334(4) .
N1 N2 1.343(4) .
N2 N3 1.321(4) .
N2 Cu1 1.992(3) 3_566
N3 N4 1.354(4) .
N11 C11 1.344(4) .
N11 C15 1.349(4) .
N12 N12 1.250(6) 3_767
N12 C13 1.438(4) .
C11 C12 1.402(4) .
C12 C13 1.392(5) .
C13 C14 1.396(4) .
C14 C15 1.374(4) .
