#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215716.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_7215716
loop_
_publ_author_name
'Yang, Lan'
'Zhang, Sheng'
'Liu, Xiangyu'
'Yang, Qi'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
_publ_section_title
;
 Effect of phenylacetic acid coligands on the structures and magnetic
 properties of azido-bridged copper(ii)-chain compounds
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4194
_journal_paper_doi               10.1039/c3ce42532k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C8 H6 Cu N4 O4'
_chemical_formula_weight         285.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.714(15)
_cell_angle_beta                 77.107(14)
_cell_angle_gamma                88.869(14)
_cell_formula_units_Z            2
_cell_length_a                   6.785(5)
_cell_length_b                   7.594(6)
_cell_length_c                   10.591(8)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     501.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1736
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0858
_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)+(0.0000P)²+8.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                828
_reflns_number_total             1736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42532k1.cif
_cod_data_source_block           x
_cod_original_cell_volume        501.3(7)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.0376(8) Uani 1 2 d S . .
Cu2 Cu 0.0000 1.0000 0.5000 0.0636(11) Uani 1 2 d S . .
O1 O 0.4337(15) 0.7916(15) 0.4501(12) 0.069(3) Uani 1 1 d . . .
O2 O 0.1101(13) 0.7907(16) 0.4477(12) 0.069(4) Uani 1 1 d . . .
N1 N 0.2242(16) 1.007(2) 0.5922(14) 0.066(4) Uani 1 1 d . . .
N2 N 0.1832(17) 1.038(2) 0.6977(16) 0.083(5) Uani 1 1 d . . .
N3 N 0.147(2) 1.066(3) 0.802(2) 0.131(8) Uani 1 1 d . . .
C1 C 0.272(2) 0.7279(18) 0.4329(13) 0.042(3) Uani 1 1 d . A .
C2 C 0.308(2) 0.5592(19) 0.3837(15) 0.057(4) Uani 1 1 d D . .
H2A H 0.4074 0.4834 0.4265 0.068 Uiso 0.498(10) 1 calc PR A 1
H2B H 0.1828 0.4829 0.4104 0.068 Uiso 0.498(10) 1 calc PR A 1
H2C H 0.1789 0.5073 0.3829 0.068 Uiso 0.502(10) 1 calc PR A 2
H2D H 0.3683 0.4638 0.4478 0.068 Uiso 0.502(10) 1 calc PR A 2
C3 C 0.382(3) 0.624(3) 0.2308(10) 0.051(4) Uani 0.498(10) 1 d PGDU A 1
C4 C 0.584(3) 0.591(3) 0.1875(15) 0.050(4) Uani 0.498(10) 1 d PGU A 1
H4A H 0.6581 0.5302 0.2518 0.060 Uiso 0.498(10) 1 calc PR A 1
C5 C 0.676(2) 0.649(3) 0.0480(17) 0.049(4) Uani 0.498(10) 1 d PGU A 1
H5A H 0.8107 0.6277 0.0190 0.059 Uiso 0.498(10) 1 calc PR A 1
C6 C 0.565(3) 0.740(3) -0.0480(10) 0.046(4) Uani 0.498(10) 1 d PGDU A 1
C7 C 0.363(3) 0.773(3) -0.0047(14) 0.055(4) Uani 0.498(10) 1 d PGU A 1
H7A H 0.2889 0.8337 -0.0690 0.066 Uiso 0.498(10) 1 calc PR A 1
C8 C 0.271(2) 0.714(3) 0.1348(16) 0.052(4) Uani 0.498(10) 1 d PGU A 1
H8A H 0.1362 0.7362 0.1638 0.063 Uiso 0.498(10) 1 calc PR A 1
N4 N 0.651(3) 0.793(3) -0.185(2) 0.047(5) Uani 0.498(10) 1 d PDU A 1
O3 O 0.823(3) 0.767(3) -0.211(3) 0.041(6) Uani 0.498(10) 1 d PDU A 1
O4 O 0.541(3) 0.850(3) -0.258(2) 0.075(6) Uani 0.498(10) 1 d PDU A 1
C3B C 0.448(3) 0.611(3) 0.2380(11) 0.047(4) Uani 0.502(10) 1 d PGDU A 2
C4B C 0.630(3) 0.523(3) 0.2224(13) 0.050(4) Uani 0.502(10) 1 d PGU A 2
H4B H 0.6675 0.4417 0.2991 0.059 Uiso 0.502(10) 1 calc PR A 2
C5B C 0.754(2) 0.558(3) 0.0923(17) 0.047(4) Uani 0.502(10) 1 d PGU A 2
H5B H 0.8749 0.4988 0.0819 0.056 Uiso 0.502(10) 1 calc PR A 2
C6B C 0.697(2) 0.680(3) -0.0223(12) 0.047(4) Uani 0.502(10) 1 d PGDU A 2
C7B C 0.516(3) 0.768(2) -0.0067(13) 0.046(4) Uani 0.502(10) 1 d PGU A 2
H7B H 0.4780 0.8494 -0.0833 0.055 Uiso 0.502(10) 1 calc PR A 2
C8B C 0.392(2) 0.733(3) 0.1235(17) 0.054(4) Uani 0.502(10) 1 d PGU A 2
H8B H 0.2705 0.7922 0.1339 0.065 Uiso 0.502(10) 1 calc PR A 2
N4B N 0.826(5) 0.713(5) -0.149(2) 0.060(7) Uani 0.502(10) 1 d PDU A 2
O3B O 0.976(3) 0.642(3) -0.183(2) 0.080(6) Uani 0.502(10) 1 d PDU A 2
O4B O 0.762(4) 0.826(3) -0.265(2) 0.058(6) Uani 0.502(10) 1 d PDU A 2
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 O1 180.000(2) 2_676 .
O1 Cu1 N1 88.5(5) 2_676 .
O1 Cu1 N1 91.5(5) . .
O1 Cu1 N1 91.5(5) 2_676 2_676
O1 Cu1 N1 88.5(5) . 2_676
N1 Cu1 N1 180.000(1) . 2_676
O2 Cu2 O2 180.000(2) 2_576 .
O2 Cu2 N1 88.7(4) 2_576 .
O2 Cu2 N1 91.3(4) . .
O2 Cu2 N1 91.3(4) 2_576 2_576
O2 Cu2 N1 88.7(4) . 2_576
N1 Cu2 N1 180.000(1) . 2_576
C1 O1 Cu1 134.6(10) . .
C1 O2 Cu2 135.3(9) . .
N2 N1 Cu1 121.3(10) . .
N2 N1 Cu2 117.7(9) . .
Cu1 N1 Cu2 120.4(6) . .
N3 N2 N1 178(2) . .
O2 C1 O1 126.2(13) . .
O2 C1 C2 121.3(13) . .
O1 C1 C2 112.5(13) . .
C3 C2 C1 110.0(14) . .
C3 C2 C3B 17.9(11) . .
C1 C2 C3B 112.2(13) . .
C4 C3 C8 120.0 . .
C4 C3 C2 113.6(14) . .
C8 C3 C2 126.3(14) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
N4 C6 C7 119.4(15) . .
N4 C6 C5 120.6(15) . .
C7 C6 C5 120.0 . .
C6 C7 C8 120.0 . .
C7 C8 C3 120.0 . .
O4 N4 O3 130(3) . .
O4 N4 C6 115(2) . .
O3 N4 C6 114(2) . .
C4B C3B C8B 120.0 . .
C4B C3B C2 118.3(13) . .
C8B C3B C2 121.6(13) . .
C5B C4B C3B 120.0 . .
C4B C5B C6B 120.0 . .
N4B C6B C7B 121.7(18) . .
N4B C6B C5B 118.3(18) . .
C7B C6B C5B 120.0 . .
C6B C7B C8B 120.0 . .
C7B C8B C3B 120.0 . .
O3B N4B C6B 131(3) . .
O3B N4B O4B 110(2) . .
C6B N4B O4B 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.917(10) 2_676
Cu1 O1 1.917(10) .
Cu1 N1 1.917(11) .
Cu1 N1 1.917(11) 2_676
Cu2 O2 1.934(10) 2_576
Cu2 O2 1.934(10) .
Cu2 N1 1.993(11) .
Cu2 N1 1.993(11) 2_576
O1 C1 1.281(16) .
O2 C1 1.187(16) .
N1 N2 1.189(16) .
N2 N3 1.160(18) .
C1 C2 1.531(17) .
C2 C3 1.495(16) .
C2 C3B 1.549(16) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 N4 1.36(2) .
C6 C7 1.3900 .
C7 C8 1.3900 .
N4 O4 1.166(19) .
N4 O3 1.166(19) .
C3B C4B 1.3900 .
C3B C8B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
C6B N4B 1.38(2) .
C6B C7B 1.3900 .
C7B C8B 1.3900 .
N4B O3B 1.18(2) .
N4B O4B 1.39(3) .
