#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506153.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_4506153
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            'C12 H12 Cl4 Cu N2'
_chemical_formula_weight         389.58
_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                 117.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.313(3)
_cell_length_b                   7.7984(16)
_cell_length_c                   14.329(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1520.4(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7215
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0307
_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)+(0.0495P)²+2.9711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                1361
_reflns_number_total             1734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201605w_si_002.cif
_cod_data_source_block           1
_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_cell_volume        1520.4(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506153
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
Cu1 Cu 0.2500 0.2500 0.0000 0.03226(18) Uani 1 2 d S
Cl1 Cl 0.25904(6) 0.52014(11) 0.06378(7) 0.0433(2) Uani 1 1 d .
Cl2 Cl 0.36189(6) 0.11133(14) 0.21926(7) 0.0607(3) Uani 1 1 d .
C1 C 0.0610(2) 0.2794(4) -0.0059(3) 0.0431(8) Uani 1 1 d .
H1A H 0.0519 0.3497 -0.0621 0.052 Uiso 1 1 calc R
C2 C -0.0141(3) 0.2650(5) 0.0214(3) 0.0516(9) Uani 1 1 d .
H2A H -0.0732 0.3225 -0.0167 0.062 Uiso 1 1 calc R
C3 C -0.0001(3) 0.1645(6) 0.1055(3) 0.0561(10) Uani 1 1 d .
H3A H -0.0491 0.1543 0.1264 0.067 Uiso 1 1 calc R
C4 C 0.0879(3) 0.0788(5) 0.1588(3) 0.0490(8) Uani 1 1 d .
H4A H 0.0987 0.0105 0.2163 0.059 Uiso 1 1 calc R
C5 C 0.1599(2) 0.0938(4) 0.1271(2) 0.0380(7) Uani 1 1 d .
C6 C 0.2514(2) -0.0122(5) 0.1792(3) 0.0471(8) Uani 1 1 d .
H6A H 0.2496 -0.1011 0.1310 0.057 Uiso 1 1 calc R
H6B H 0.2528 -0.0679 0.2404 0.057 Uiso 1 1 calc R
N1 N 0.14709(18) 0.1959(3) 0.0454(2) 0.0344(6) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0275(3) 0.0365(3) 0.0372(3) 0.0015(2) 0.0187(2) 0.0005(2)
Cl1 0.0423(4) 0.0404(4) 0.0540(5) -0.0063(4) 0.0281(4) -0.0034(3)
Cl2 0.0376(4) 0.0759(7) 0.0569(5) 0.0085(5) 0.0115(4) 0.0007(4)
C1 0.0312(15) 0.0450(19) 0.0523(19) 0.0006(15) 0.0186(15) 0.0008(13)
C2 0.0313(16) 0.059(2) 0.065(2) -0.0094(19) 0.0230(16) -0.0010(15)
C3 0.0413(19) 0.075(3) 0.067(2) -0.010(2) 0.0384(18) -0.0133(19)
C4 0.051(2) 0.059(2) 0.0489(19) -0.0012(17) 0.0332(17) -0.0098(17)
C5 0.0386(16) 0.0395(17) 0.0391(16) -0.0015(13) 0.0207(13) -0.0053(13)
C6 0.0496(19) 0.047(2) 0.0492(19) 0.0102(16) 0.0266(16) 0.0035(16)
N1 0.0297(12) 0.0368(14) 0.0401(13) -0.0012(11) 0.0191(11) -0.0014(10)
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'
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
N1 Cu1 N1 180.00(18) . 7
N1 Cu1 Cl1 91.35(8) . 7
N1 Cu1 Cl1 88.65(8) 7 7
N1 Cu1 Cl1 88.65(8) . .
N1 Cu1 Cl1 91.35(8) 7 .
Cl1 Cu1 Cl1 180.00(4) 7 .
N1 C1 C2 122.7(3) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 118.8(3) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 118.9(3) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N1 C5 C4 121.0(3) . .
N1 C5 C6 119.2(3) . .
C4 C5 C6 119.7(3) . .
C5 C6 Cl2 113.0(2) . .
C5 C6 H6A 109.0 . .
Cl2 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
Cl2 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C1 N1 C5 118.3(3) . .
C1 N1 Cu1 116.0(2) . .
C5 N1 Cu1 125.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.006(2) .
Cu1 N1 2.006(2) 7
Cu1 Cl1 2.2752(9) 7
Cu1 Cl1 2.2752(9) .
Cl2 C6 1.797(4) .
C1 N1 1.346(4) .
C1 C2 1.380(5) .
C1 H1A 0.9300 .
C2 C3 1.370(6) .
C2 H2A 0.9300 .
C3 C4 1.379(6) .
C3 H3A 0.9300 .
C4 C5 1.376(4) .
C4 H4A 0.9300 .
C5 N1 1.353(4) .
C5 C6 1.498(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
