#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506154.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_4506154
loop_
_publ_author_name
'Shi, Wen-Bo'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Ligand-Directed Assembly of Azide-Bridged Tetranuclear, One-Dimensional
 and Two-Dimensional Cu(II) Complexes: Synthesis, Crystal Structure and
 Magnetic Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3436
_journal_paper_doi               10.1021/cg201605w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C26 H32 Cl7 Cu4 N19 O2'
_chemical_formula_weight         1145.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.966(4)
_cell_length_b                   9.3220(19)
_cell_length_c                   23.931(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4452.9(16)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20584
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4004
_reflns_number_total             5084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201605w_si_002.cif
_cod_data_source_block           2
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu2 Cu -0.015735(12) 1.03196(4) 0.678766(11) 0.03644(10) Uani 1 1 d .
Cu1 Cu -0.144217(12) 1.14872(3) 0.615591(11) 0.03477(10) Uani 1 1 d .
Cl4 Cl 0.0000 1.25381(11) 0.7500 0.0438(2) Uani 1 2 d S
Cl3 Cl -0.16037(3) 1.29015(8) 0.54084(2) 0.04722(17) Uani 1 1 d .
Cl2 Cl -0.01199(4) 0.74989(10) 0.61503(4) 0.0677(2) Uani 1 1 d .
Cl1 Cl -0.16949(4) 0.85669(12) 0.55002(4) 0.0820(3) Uani 1 1 d .
N7 N 0.0000 0.9196(4) 0.7500 0.0374(7) Uani 1 2 d S
N8 N 0.0000 0.7942(4) 0.7500 0.0468(8) Uani 1 2 d S
N1 N -0.11681(9) 1.0227(2) 0.68186(8) 0.0394(5) Uani 1 1 d .
N4 N -0.04444(9) 1.1472(3) 0.61214(9) 0.0457(6) Uani 1 1 d .
C7 C 0.12808(12) 1.0833(3) 0.67837(11) 0.0465(7) Uani 1 1 d .
H7A H 0.1171 1.1396 0.7089 0.056 Uiso 1 1 calc R
N11 N 0.07899(9) 1.0112(2) 0.65130(8) 0.0385(5) Uani 1 1 d .
N10 N -0.24098(9) 1.0933(2) 0.62438(8) 0.0377(5) Uani 1 1 d .
C10 C 0.16101(13) 0.9159(4) 0.59099(12) 0.0554(8) Uani 1 1 d .
H10A H 0.1716 0.8550 0.5617 0.066 Uiso 1 1 calc R
N2 N -0.14912(10) 0.9229(3) 0.69847(9) 0.0444(5) Uani 1 1 d .
C8 C 0.19381(13) 1.0773(4) 0.66282(12) 0.0605(9) Uani 1 1 d .
H8A H 0.2264 1.1299 0.6822 0.073 Uiso 1 1 calc R
N5 N -0.00904(10) 1.2165(3) 0.58241(9) 0.0512(6) Uani 1 1 d .
C11 C 0.09551(12) 0.9300(3) 0.60724(10) 0.0424(6) Uani 1 1 d .
C5 C -0.27495(12) 1.0059(3) 0.58874(11) 0.0444(6) Uani 1 1 d .
C6 C -0.24279(14) 0.9610(4) 0.53637(12) 0.0553(8) Uani 1 1 d .
H6A H -0.2309 1.0455 0.5151 0.066 Uiso 1 1 calc R
H6B H -0.2744 0.9053 0.5139 0.066 Uiso 1 1 calc R
C1 C -0.27126(12) 1.1364(3) 0.67114(11) 0.0467(6) Uani 1 1 d .
H1A H -0.2481 1.1973 0.6955 0.056 Uiso 1 1 calc R
N6 N 0.02429(14) 1.2770(5) 0.55331(14) 0.1032(14) Uani 1 1 d .
C12 C 0.04105(14) 0.8566(4) 0.57350(11) 0.0566(8) Uani 1 1 d .
H12A H 0.0613 0.7963 0.5455 0.068 Uiso 1 1 calc R
H12B H 0.0142 0.9286 0.5541 0.068 Uiso 1 1 calc R
C4 C -0.33948(14) 0.9613(4) 0.60010(15) 0.0649(9) Uani 1 1 d .
H4A H -0.3624 0.9018 0.5750 0.078 Uiso 1 1 calc R
N9 N 0.0000 0.6707(5) 0.7500 0.0948(17) Uani 1 2 d S
C2 C -0.33466(14) 1.0946(4) 0.68439(14) 0.0637(9) Uani 1 1 d .
H2A H -0.3539 1.1262 0.7172 0.076 Uiso 1 1 calc R
N3 N -0.18126(14) 0.8317(4) 0.71467(14) 0.0791(9) Uani 1 1 d .
C9 C 0.21081(13) 0.9934(4) 0.61869(14) 0.0669(10) Uani 1 1 d .
H9A H 0.2550 0.9883 0.6074 0.080 Uiso 1 1 calc R
C3 C -0.36959(15) 1.0049(4) 0.64829(17) 0.0744(11) Uani 1 1 d .
H3A H -0.4126 0.9745 0.6564 0.089 Uiso 1 1 calc R
C13 C -0.11056(18) 1.4781(4) 0.66316(16) 0.0720(10) Uani 1 1 d .
H13A H -0.1096 1.5464 0.6932 0.108 Uiso 1 1 calc R
H13B H -0.1391 1.5131 0.6333 0.108 Uiso 1 1 calc R
H13C H -0.0660 1.4647 0.6498 0.108 Uiso 1 1 calc R
O1 O -0.13583(9) 1.3447(2) 0.68276(8) 0.0543(5) Uani 1 1 d .
H1 H -0.1115 1.3159 0.7101 0.104(14) 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'
Cl Cl 0.1484 0.1585 '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
N4 Cu2 N7 171.88(6) . .
N4 Cu2 N1 77.53(8) . .
N7 Cu2 N1 94.74(6) . .
N4 Cu2 N11 92.59(8) . .
N7 Cu2 N11 95.52(6) . .
N1 Cu2 N11 161.34(8) . .
N4 Cu2 Cl4 96.87(8) . .
N7 Cu2 Cl4 81.40(9) . .
N1 Cu2 Cl4 96.39(7) . .
N11 Cu2 Cl4 100.53(6) . .
N4 Cu1 N10 164.28(10) . .
N4 Cu1 N1 77.17(9) . .
N10 Cu1 N1 90.68(8) . .
N4 Cu1 Cl3 95.54(7) . .
N10 Cu1 Cl3 96.52(6) . .
N1 Cu1 Cl3 172.71(6) . .
N4 Cu1 O1 88.82(9) . .
N10 Cu1 O1 100.05(8) . .
N1 Cu1 O1 84.58(8) . .
Cl3 Cu1 O1 95.28(6) . .
Cu2 Cl4 Cu2 79.70(3) . 2_556
N8 N7 Cu2 121.25(9) . 2_556
N8 N7 Cu2 121.25(9) . .
Cu2 N7 Cu2 117.50(17) 2_556 .
N9 N8 N7 180.000(4) . .
N2 N1 Cu2 125.96(18) . .
N2 N1 Cu1 124.44(15) . .
Cu2 N1 Cu1 101.35(9) . .
N5 N4 Cu2 126.87(16) . .
N5 N4 Cu1 128.42(17) . .
Cu2 N4 Cu1 103.84(10) . .
N11 C7 C8 122.7(3) . .
N11 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C7 N11 C11 118.0(2) . .
C7 N11 Cu2 118.17(17) . .
C11 N11 Cu2 123.78(16) . .
C1 N10 C5 118.4(2) . .
C1 N10 Cu1 117.44(17) . .
C5 N10 Cu1 123.85(18) . .
C11 C10 C9 119.3(3) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
N3 N2 N1 177.7(3) . .
C9 C8 C7 119.3(3) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
N6 N5 N4 177.4(4) . .
N11 C11 C10 121.7(2) . .
N11 C11 C12 119.3(2) . .
C10 C11 C12 118.9(3) . .
N10 C5 C4 120.8(3) . .
N10 C5 C6 118.9(2) . .
C4 C5 C6 120.3(3) . .
C5 C6 Cl1 111.68(19) . .
C5 C6 H6A 109.3 . .
Cl1 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
Cl1 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
N10 C1 C2 122.9(3) . .
N10 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C11 C12 Cl2 112.82(19) . .
C11 C12 H12A 109.0 . .
Cl2 C12 H12A 109.0 . .
C11 C12 H12B 109.0 . .
Cl2 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C3 C4 C5 120.2(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C1 C2 C3 118.9(3) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C8 C9 C10 118.7(3) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
C4 C3 C2 118.7(3) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C13 O1 Cu1 117.2(2) . .
C13 O1 H1 109.2 . .
Cu1 O1 H1 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N4 1.995(2) .
Cu2 N7 2.0191(19) .
Cu2 N1 2.0230(19) .
Cu2 N11 2.026(2) .
Cu2 Cl4 2.6938(9) .
Cu1 N4 1.9958(19) .
Cu1 N10 2.0156(19) .
Cu1 N1 2.038(2) .
Cu1 Cl3 2.2396(8) .
Cu1 O1 2.436(2) .
Cl4 Cu2 2.6938(9) 2_556
Cl2 C12 1.774(3) .
Cl1 C6 1.781(3) .
N7 N8 1.169(5) .
N7 Cu2 2.0191(19) 2_556
N8 N9 1.151(5) .
N1 N2 1.205(3) .
N4 N5 1.203(3) .
C7 N11 1.343(3) .
C7 C8 1.374(4) .
C7 H7A 0.9300 .
N11 C11 1.345(3) .
N10 C1 1.346(3) .
N10 C5 1.351(3) .
C10 C11 1.379(3) .
C10 C9 1.386(4) .
C10 H10A 0.9300 .
N2 N3 1.139(3) .
C8 C9 1.363(4) .
C8 H8A 0.9300 .
N5 N6 1.126(3) .
C11 C12 1.504(3) .
C5 C4 1.387(4) .
C5 C6 1.482(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C1 C2 1.369(4) .
C1 H1A 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C4 C3 1.374(5) .
C4 H4A 0.9300 .
C2 C3 1.380(5) .
C2 H2A 0.9300 .
C9 H9A 0.9300 .
C3 H3A 0.9300 .
C13 O1 1.426(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
O1 H1 0.8500 .
