#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325822.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_4325822
loop_
_publ_author_name
'Xiu-Mei Zhang'
'Yan-Qin Wang'
'You Song'
'En-Qing Gao'
_publ_section_title
;
 Synthesis, Structures, and Magnetism of Copper(II) and Manganese(II)
 Coordination Polymers with Azide and Pyridylbenzoates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7284
_journal_page_last               7294
_journal_paper_doi               10.1021/ic2008842
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 H8 Cu N4 O2'
_chemical_formula_weight         303.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5221(6)
_cell_length_b                   6.4754(4)
_cell_length_c                   11.5083(8)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.52
_cell_volume                     601.64(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  '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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8115
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0344
_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)+(0.0348P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                2364
_reflns_number_total             2744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008842_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4325822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.48804(5) 0.85651(10) 0.99005(3) 0.02503(11) Uani 1 1 d .
C1 C 0.6231(4) 0.5920(6) 0.8357(3) 0.0261(7) Uani 1 1 d .
C2 C 0.6691(4) 0.5972(6) 0.7205(3) 0.0243(6) Uani 1 1 d .
C3 C 0.7472(5) 0.7677(5) 0.6929(3) 0.0359(9) Uani 1 1 d .
H3A H 0.7747 0.8782 0.7472 0.043 Uiso 1 1 calc R
C4 C 0.7851(5) 0.7754(6) 0.5842(3) 0.0368(9) Uani 1 1 d .
H4A H 0.8408 0.8895 0.5678 0.044 Uiso 1 1 calc R
C5 C 0.7411(4) 0.6155(6) 0.4999(3) 0.0261(6) Uani 1 1 d .
C6 C 0.6621(4) 0.4445(5) 0.5289(3) 0.0319(8) Uani 1 1 d .
H6A H 0.6318 0.3349 0.4740 0.038 Uiso 1 1 calc R
C7 C 0.6283(4) 0.4358(5) 0.6377(3) 0.0310(8) Uani 1 1 d .
H7A H 0.5771 0.3192 0.6561 0.037 Uiso 1 1 calc R
C8 C 0.7794(4) 0.6254(6) 0.3827(3) 0.0270(7) Uani 1 1 d .
C9 C 0.9167(5) 0.7256(6) 0.3720(3) 0.0392(9) Uani 1 1 d .
H9A H 0.9888 0.7930 0.4395 0.047 Uiso 1 1 calc R
C10 C 0.9474(5) 0.7260(6) 0.2608(3) 0.0421(9) Uani 1 1 d .
H10A H 1.0395 0.7936 0.2525 0.051 Uiso 1 1 calc R
C11 C 0.8396(4) 0.6249(6) 0.1635(3) 0.0329(8) Uani 1 1 d .
H11A H 0.8629 0.6208 0.0899 0.039 Uiso 1 1 calc R
C12 C 0.6755(5) 0.5345(5) 0.2772(3) 0.0319(8) Uani 1 1 d .
H12A H 0.5799 0.4707 0.2818 0.038 Uiso 1 1 calc R
N1 N 0.7028(4) 0.5319(4) 0.1692(2) 0.0315(7) Uani 1 1 d .
N2 N 0.3581(3) 0.5962(5) 0.9605(2) 0.0288(6) Uani 1 1 d .
N3 N 0.2236(4) 0.5943(6) 0.9752(3) 0.0390(7) Uani 1 1 d .
N4 N 0.0955(5) 0.5972(8) 0.9851(4) 0.0739(12) Uani 1 1 d .
O1 O 0.6139(3) 0.7621(4) 0.8841(2) 0.0307(6) Uani 1 1 d .
O2 O 0.5969(3) 0.4172(3) 0.8740(2) 0.0342(6) 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
O1 Cu1 O2 166.55(11) . 2_657
O1 Cu1 N2 90.85(11) . .
O2 Cu1 N2 88.79(10) 2_657 .
O1 Cu1 N2 88.83(11) . 2_657
O2 Cu1 N2 89.61(11) 2_657 2_657
N2 Cu1 N2 171.75(10) . 2_657
O1 Cu1 N1 92.65(10) . 2_656
O2 Cu1 N1 100.79(10) 2_657 2_656
N2 Cu1 N1 93.93(10) . 2_656
N2 Cu1 N1 94.31(11) 2_657 2_656
O1 C1 O2 126.4(3) . .
O1 C1 C2 116.5(3) . .
O2 C1 C2 117.1(3) . .
C3 C2 C7 118.7(3) . .
C3 C2 C1 120.3(3) . .
C7 C2 C1 120.9(3) . .
C2 C3 C4 120.4(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 121.0(3) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 118.0(3) . .
C4 C5 C8 121.0(3) . .
C6 C5 C8 121.0(3) . .
C7 C6 C5 120.7(3) . .
C7 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C6 C7 C2 121.2(3) . .
C6 C7 H7A 119.4 . .
C2 C7 H7A 119.4 . .
C9 C8 C12 116.4(3) . .
C9 C8 C5 122.7(3) . .
C12 C8 C5 120.9(3) . .
C8 C9 C10 120.0(3) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 118.7(3) . .
C11 C10 H10A 120.7 . .
C9 C10 H10A 120.7 . .
N1 C11 C10 123.1(3) . .
N1 C11 H11A 118.5 . .
C10 C11 H11A 118.5 . .
N1 C12 C8 124.6(3) . .
N1 C12 H12A 117.7 . .
C8 C12 H12A 117.7 . .
C11 N1 C12 117.1(3) . .
C11 N1 Cu1 125.9(2) . 2_646
C12 N1 Cu1 117.0(2) . 2_646
N3 N2 Cu1 119.0(3) . .
N3 N2 Cu1 121.2(3) . 2_647
Cu1 N2 Cu1 109.40(12) . 2_647
N4 N3 N2 177.4(5) . .
C1 O1 Cu1 132.6(2) . .
C1 O2 Cu1 127.6(2) . 2_647
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.962(2) .
Cu1 O2 1.963(2) 2_657
Cu1 N2 1.985(3) .
Cu1 N2 1.994(3) 2_657
Cu1 N1 2.320(3) 2_656
C1 O1 1.248(4) .
C1 O2 1.260(4) .
C1 C2 1.498(4) .
C2 C3 1.378(5) .
C2 C7 1.382(5) .
C3 C4 1.388(5) .
C3 H3A 0.9300 .
C4 C5 1.386(5) .
C4 H4A 0.9300 .
C5 C6 1.391(5) .
C5 C8 1.487(4) .
C6 C7 1.373(5) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.378(5) .
C8 C12 1.384(4) .
C9 C10 1.386(5) .
C9 H9A 0.9300 .
C10 C11 1.366(5) .
C10 H10A 0.9300 .
C11 N1 1.332(4) .
C11 H11A 0.9300 .
C12 N1 1.336(4) .
C12 H12A 0.9300 .
N1 Cu1 2.320(3) 2_646
N2 N3 1.211(4) .
N2 Cu1 1.994(3) 2_647
N3 N4 1.133(4) .
O2 Cu1 1.963(2) 2_647
