#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502340.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_4502340
loop_
_publ_author_name
'Zeng, Ming-Hua'
'Zhou, Yan-Ling'
'Zhang, Wei-Xiong'
'Du, Miao'
'Sun, Hao-Ling'
_publ_section_title
;
 Microwave-Assisted Stepwise Synthesis and Typically Metamagnetic Behavior
 of a Unique Two-Dimensional Net-Based Material Based on Linear
 Cu(II)-Azido Chains Mediated by Discrete Cu(II) Segments
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              20
_journal_paper_doi               10.1021/cg9010136
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H14 Cu3 N16 O6'
_chemical_formula_weight         669.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                111.677(7)
_cell_angle_beta                 100.962(7)
_cell_angle_gamma                105.125(7)
_cell_formula_units_Z            1
_cell_length_a                   6.0838(5)
_cell_length_b                   10.1516(7)
_cell_length_c                   10.6888(9)
_cell_measurement_temperature    123(2)
_cell_volume                     561.19(9)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5029
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0360
_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)+(0.0555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                1660
_reflns_number_total             2169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9010136_si_001.cif
_cod_data_source_block           cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502340
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
Cu1 Cu 0.5000 0.0000 0.0000 0.01638(17) Uani 1 2 d S
O1 O 0.3669(5) 0.0716(3) 0.1517(2) 0.0206(6) Uani 1 1 d .
N7 N 0.6698(5) -0.0709(3) 0.1244(3) 0.0161(6) Uani 1 1 d .
N8 N 0.8368(5) -0.1682(3) 0.3215(3) 0.0193(7) Uani 1 1 d .
C4 C 0.8105(6) -0.1516(4) 0.1032(3) 0.0188(8) Uani 1 1 d .
H4A H 0.8562 -0.1747 0.0196 0.023 Uiso 1 1 calc R
O2 O 0.3972(5) 0.0939(3) 0.3717(3) 0.0307(7) Uani 1 1 d .
C1 C 0.6117(6) -0.0372(4) 0.2450(3) 0.0166(8) Uani 1 1 d .
C3 C 0.8933(6) -0.2033(4) 0.1996(3) 0.0179(8) Uani 1 1 d .
C5 C 0.4478(7) 0.0511(4) 0.2599(4) 0.0197(8) Uani 1 1 d .
C2 C 0.6967(7) -0.0851(4) 0.3426(3) 0.0196(8) Uani 1 1 d .
H2A H 0.6549 -0.0584 0.4274 0.024 Uiso 1 1 calc R
C6 C 1.0372(7) -0.3038(4) 0.1723(4) 0.0233(8) Uani 1 1 d .
H6A H 1.1464 -0.2841 0.2627 0.035 Uiso 1 1 calc R
H6B H 1.1307 -0.2826 0.1121 0.035 Uiso 1 1 calc R
H6C H 0.9287 -0.4106 0.1240 0.035 Uiso 1 1 calc R
Cu2 Cu 0.75896(7) 0.51785(4) 0.50287(4) 0.01458(15) Uani 1 1 d .
N6 N 0.9445(5) 0.4686(3) 0.3647(3) 0.0156(6) Uani 1 1 d .
O1W O 0.9088(4) 0.7606(3) 0.5602(2) 0.0212(6) Uani 1 1 d .
H1C H 0.9087 0.7737 0.4873 0.032 Uiso 1 1 d R
H1D H 0.8164 0.7994 0.5960 0.032 Uiso 1 1 d R
N3 N 0.5593(5) 0.5360(3) 0.6337(3) 0.0188(7) Uani 1 1 d .
N5 N 0.8731(5) 0.3684(3) 0.2424(3) 0.0172(7) Uani 1 1 d .
N2 N 0.5821(5) 0.5181(3) 0.7410(3) 0.0184(7) Uani 1 1 d .
N4 N 0.8115(6) 0.2781(3) 0.1271(3) 0.0248(8) Uani 1 1 d .
N1A N 0.6049(6) 0.5054(4) 0.8440(3) 0.0296(8) 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 O1 180.0(2) . 2_655
O1 Cu1 N7 96.11(11) . 2_655
O1 Cu1 N7 83.89(11) 2_655 2_655
O1 Cu1 N7 83.89(11) . .
O1 Cu1 N7 96.11(11) 2_655 .
N7 Cu1 N7 180.00(13) 2_655 .
O1 Cu1 N4 84.01(10) . .
O1 Cu1 N4 95.99(10) 2_655 .
N7 Cu1 N4 85.07(11) 2_655 .
N7 Cu1 N4 94.93(11) . .
C5 O1 Cu1 114.5(2) . .
C4 N7 C1 117.8(3) . .
C4 N7 Cu1 131.0(2) . .
C1 N7 Cu1 111.0(3) . .
C2 N8 C3 117.2(3) . .
N7 C4 C3 121.9(3) . .
N7 C4 H4A 119.0 . .
C3 C4 H4A 119.0 . .
N7 C1 C2 120.8(4) . .
N7 C1 C5 114.7(3) . .
C2 C1 C5 124.5(3) . .
N8 C3 C4 120.3(3) . .
N8 C3 C6 117.1(3) . .
C4 C3 C6 122.5(3) . .
O2 C5 O1 125.9(4) . .
O2 C5 C1 118.5(3) . .
O1 C5 C1 115.6(3) . .
N8 C2 C1 122.0(3) . .
N8 C2 H2A 119.0 . .
C1 C2 H2A 119.0 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 Cu2 N6 169.15(12) 2_666 2_766
N3 Cu2 N3 80.06(12) 2_666 .
N6 Cu2 N3 97.84(12) 2_766 .
N3 Cu2 N6 99.24(11) 2_666 .
N6 Cu2 N6 81.35(11) 2_766 .
N3 Cu2 N6 172.06(11) . .
N3 Cu2 O1W 99.27(11) 2_666 .
N6 Cu2 O1W 91.53(11) 2_766 .
N3 Cu2 O1W 96.20(11) . .
N6 Cu2 O1W 91.72(10) . .
N3 Cu2 Cu2 138.72(8) 2_666 2_766
N6 Cu2 Cu2 40.84(7) 2_766 2_766
N3 Cu2 Cu2 138.14(9) . 2_766
N6 Cu2 Cu2 40.51(8) . 2_766
O1W Cu2 Cu2 92.14(7) . 2_766
N5 N6 Cu2 116.9(2) . 2_766
N5 N6 Cu2 128.8(2) . .
Cu2 N6 Cu2 98.65(11) 2_766 .
Cu2 O1W H1C 110.2 . .
Cu2 O1W H1D 106.5 . .
H1C O1W H1D 107.8 . .
N2 N3 Cu2 123.1(2) . 2_666
N2 N3 Cu2 130.4(3) . .
Cu2 N3 Cu2 99.94(12) 2_666 .
N4 N5 N6 177.7(3) . .
N1A N2 N3 178.2(4) . .
N5 N4 Cu1 130.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.936(2) .
Cu1 O1 1.936(2) 2_655
Cu1 N7 1.981(3) 2_655
Cu1 N7 1.981(3) .
Cu1 N4 2.608(3) .
O1 C5 1.280(4) .
N7 C4 1.326(5) .
N7 C1 1.347(4) .
N8 C2 1.341(5) .
N8 C3 1.355(4) .
C4 C3 1.390(5) .
C4 H4A 0.9500 .
O2 C5 1.239(4) .
C1 C2 1.375(5) .
C1 C5 1.499(6) .
C3 C6 1.495(5) .
C2 H2A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Cu2 N3 1.990(3) 2_666
Cu2 N6 2.008(3) 2_766
Cu2 N3 2.009(3) .
Cu2 N6 2.022(3) .
Cu2 O1W 2.186(2) .
Cu2 Cu2 3.0567(9) 2_766
N6 N5 1.226(4) .
N6 Cu2 2.008(3) 2_766
O1W H1C 0.8379 .
O1W H1D 0.8390 .
N3 N2 1.214(4) .
N3 Cu2 1.990(3) 2_666
N5 N4 1.145(4) .
N2 N1A 1.142(4) .
