#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301710.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_4301710
loop_
_publ_author_name
'Jiong-Peng Zhao'
'Bo-Wen Hu'
'E. C. Sañudo'
'Qian Yang'
'Yong-Fei Zeng'
'Xian-He Bu'
_publ_section_title
;
Tuning the Structure and Magnetism of Azido-Mediated CuII Systems by
Coligand Modifications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2482
_journal_page_last               2489
_journal_paper_doi               10.1021/ic802066a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C11 H7 Cu N3 O2'
_chemical_formula_weight         276.74
_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                 101.981(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.912(12)
_cell_length_b                   6.799(5)
_cell_length_c                   9.948(7)
_cell_measurement_reflns_used    1691
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.62
_cell_volume                     1052.8(13)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4935
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1026
_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)+(0.1175P)²+32.1456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.2876
_reflns_number_gt                1415
_reflns_number_total             1836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802066a_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1052.7(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301710
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 0.99284(9) 0.03162(19) 0.75370(15) 0.0191(5) Uani 1 1 d . . .
O2 O 0.9114(7) 0.4364(14) 0.6095(10) 0.040(2) Uani 1 1 d . . .
O1 O 0.8857(6) 0.1177(14) 0.6395(9) 0.034(2) Uani 1 1 d . . .
N1 N 0.9933(7) -0.2116(14) 0.6431(10) 0.024(2) Uani 1 1 d . . .
N2 N 0.9506(8) -0.2132(18) 0.5258(12) 0.036(3) Uani 1 1 d . . .
N3 N 0.9142(9) -0.214(2) 0.4114(12) 0.048(4) Uani 1 1 d . . .
C1 C 0.8626(8) 0.289(2) 0.5938(13) 0.029(3) Uani 1 1 d . . .
C11 C 0.7213(9) 0.484(2) 0.5282(14) 0.034(3) Uani 1 1 d . . .
C10 C 0.6352(8) 0.491(2) 0.4484(15) 0.033(3) Uani 1 1 d . . .
C8 C 0.6967(11) 0.793(2) 0.6391(18) 0.046(4) Uani 1 1 d . . .
H8A H 0.7161 0.8900 0.7043 0.056 Uiso 1 1 calc R . .
C2 C 0.7721(9) 0.313(2) 0.5126(14) 0.030(3) Uani 1 1 d . . .
C9 C 0.7502(9) 0.641(2) 0.6203(16) 0.041(4) Uani 1 1 d . . .
H9A H 0.8067 0.6410 0.6693 0.049 Uiso 1 1 calc R . .
C3 C 0.7379(10) 0.164(2) 0.4213(16) 0.043(4) Uani 1 1 d . . .
H3A H 0.7703 0.0524 0.4133 0.051 Uiso 1 1 calc R . .
C5 C 0.6035(9) 0.340(3) 0.3546(15) 0.045(4) Uani 1 1 d . . .
H5A H 0.5480 0.3485 0.3021 0.054 Uiso 1 1 calc R . .
C4 C 0.6535(10) 0.182(3) 0.3402(17) 0.048(4) Uani 1 1 d . . .
H4A H 0.6321 0.0850 0.2765 0.058 Uiso 1 1 calc R . .
C6 C 0.5824(10) 0.657(3) 0.4638(19) 0.050(4) Uani 1 1 d . . .
H6A H 0.5276 0.6666 0.4090 0.061 Uiso 1 1 calc R . .
C7 C 0.6113(13) 0.802(3) 0.558(2) 0.060(5) Uani 1 1 d . . .
H7A H 0.5754 0.9062 0.5690 0.072 Uiso 1 1 calc 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
_geom_angle_publ_flag
O2 Cu1 O1 170.4(5) 2_746 . ?
O2 Cu1 N1 91.0(4) 2_746 . ?
O1 Cu1 N1 91.8(4) . . ?
O2 Cu1 N1 86.8(4) 2_746 2_756 ?
O1 Cu1 N1 91.5(4) . 2_756 ?
N1 Cu1 N1 172.30(17) . 2_756 ?
O2 Cu1 N3 97.5(5) 2_746 3_756 ?
O1 Cu1 N3 91.8(4) . 3_756 ?
N1 Cu1 N3 88.8(4) . 3_756 ?
N1 Cu1 N3 84.1(4) 2_756 3_756 ?
C1 O2 Cu1 137.0(9) . 2_756 ?
C1 O1 Cu1 129.7(9) . . ?
N2 N1 Cu1 118.1(9) . . ?
N2 N1 Cu1 117.3(9) . 2_746 ?
Cu1 N1 Cu1 116.8(5) . 2_746 ?
N3 N2 N1 176.1(15) . . ?
N2 N3 Cu1 111.3(10) . 3_756 ?
O2 C1 O1 123.9(12) . . ?
O2 C1 C2 118.6(12) . . ?
O1 C1 C2 117.4(12) . . ?
C9 C11 C10 118.6(13) . . ?
C9 C11 C2 124.2(13) . . ?
C10 C11 C2 117.2(12) . . ?
C5 C10 C11 120.9(13) . . ?
C5 C10 C6 120.4(14) . . ?
C11 C10 C6 118.6(14) . . ?
C9 C8 C7 119.8(16) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C3 C2 C11 120.2(13) . . ?
C3 C2 C1 118.3(13) . . ?
C11 C2 C1 121.5(12) . . ?
C8 C9 C11 121.7(15) . . ?
C8 C9 H9A 119.1 . . ?
C11 C9 H9A 119.1 . . ?
C2 C3 C4 120.2(14) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C4 C5 C10 120.5(14) . . ?
C4 C5 H5A 119.8 . . ?
C10 C5 H5A 119.8 . . ?
C5 C4 C3 120.9(15) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C7 C6 C10 121.2(15) . . ?
C7 C6 H6A 119.4 . . ?
C10 C6 H6A 119.4 . . ?
C6 C7 C8 119.9(16) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
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 O2 1.932(9) 2_746 ?
Cu1 O1 1.932(9) . ?
Cu1 N1 1.987(10) . ?
Cu1 N1 2.014(10) 2_756 ?
Cu1 N3 2.726(13) 3_756 ?
O2 C1 1.257(16) . ?
O2 Cu1 1.932(9) 2_756 ?
O1 C1 1.277(17) . ?
N1 N2 1.222(16) . ?
N1 Cu1 2.014(10) 2_746 ?
N2 N3 1.165(17) . ?
N3 Cu1 2.726(13) 3_756 ?
C1 C2 1.506(18) . ?
C11 C9 1.42(2) . ?
C11 C10 1.433(19) . ?
C11 C2 1.447(19) . ?
C10 C5 1.41(2) . ?
C10 C6 1.44(2) . ?
C8 C9 1.38(2) . ?
C8 C7 1.43(3) . ?
C8 H8A 0.9300 . ?
C2 C3 1.39(2) . ?
C9 H9A 0.9300 . ?
C3 C4 1.42(2) . ?
C3 H3A 0.9300 . ?
C5 C4 1.36(2) . ?
C5 H5A 0.9300 . ?
C4 H4A 0.9300 . ?
C6 C7 1.37(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
