#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:26:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180429 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/98/7209823.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_7209823
loop_
_publ_author_name
'Pettinari, Claudio'
'Marchetti, Fabio'
'Orbisaglia, Serena'
'Pettinari, Riccardo'
'Ngoune, Jean'
'Gómez, Margarita'
'Santos, Carina'
'Álvarez, Eleuterio'
_publ_section_title
;
 Group 11 complexes with the bidentate di(1H-indazol-1-yl)methane and
 di(2H-indazol-2-yl)methane) ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3892
_journal_paper_doi               10.1039/c3ce40355f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C30 H24 Cl4 Cu2 N8'
_chemical_formula_sum            'C30 H24 Cl4 Cu2 N8'
_chemical_formula_weight         765.45
_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                 128.0440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3110(7)
_cell_length_b                   15.5229(6)
_cell_length_c                   13.5546(9)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.62
_cell_volume                     3034.2(3)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22059
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
APEX2 Software Suite; Bruker 2005.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0407
_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)+(0.0585P)²+1.6912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2256
_reflns_number_total             2756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40355f.txt
_cod_data_source_block           9
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7209823
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 0.24295(3) 0.18048(3) 0.38187(4) 0.02334(17) Uani 1 1 d .
Cl1 Cl 0.35273(7) 0.27171(6) 0.53083(10) 0.0321(3) Uani 1 1 d .
Cl2 Cl 0.19527(9) 0.27161(6) 0.22396(10) 0.0417(3) Uani 1 1 d .
N1 N 0.1572(2) 0.01122(18) 0.2573(3) 0.0207(7) Uani 1 1 d .
N2 N 0.1412(2) 0.09737(18) 0.2610(3) 0.0208(7) Uani 1 1 d .
N3 N 0.3017(2) -0.00374(19) 0.4574(3) 0.0256(7) Uani 1 1 d .
N4 N 0.3138(2) 0.07951(19) 0.5000(3) 0.0269(7) Uani 1 1 d .
C1 C 0.0507(2) 0.1082(2) 0.1865(3) 0.0208(8) Uani 1 1 d .
H1 H 0.0203 0.1618 0.1711 0.025 Uiso 1 1 calc R
C2 C 0.0048(3) 0.0286(2) 0.1326(3) 0.0203(8) Uani 1 1 d .
C3 C -0.0891(3) 0.0022(2) 0.0489(4) 0.0246(8) Uani 1 1 d .
H3 H -0.1385 0.0423 0.0156 0.029 Uiso 1 1 calc R
C4 C -0.1058(3) -0.0836(2) 0.0182(4) 0.0273(9) Uani 1 1 d .
H4 H -0.1681 -0.1034 -0.0353 0.033 Uiso 1 1 calc R
C5 C -0.0335(3) -0.1431(2) 0.0633(4) 0.0279(9) Uani 1 1 d .
H5 H -0.0485 -0.2015 0.0371 0.033 Uiso 1 1 calc R
C6 C 0.0584(3) -0.1194(2) 0.1443(4) 0.0236(8) Uani 1 1 d .
H6 H 0.1072 -0.1595 0.1747 0.028 Uiso 1 1 calc R
C7 C 0.0755(3) -0.0318(2) 0.1794(3) 0.0195(8) Uani 1 1 d .
C8 C 0.3561(3) 0.0751(3) 0.6212(4) 0.0295(9) Uani 1 1 d .
H8 H 0.3733 0.1236 0.6743 0.035 Uiso 1 1 calc R
C9 C 0.3722(3) -0.0117(3) 0.6612(4) 0.0274(9) Uani 1 1 d .
C10 C 0.4123(3) -0.0540(3) 0.7759(4) 0.0358(10) Uani 1 1 d .
H10 H 0.4390 -0.0226 0.8511 0.043 Uiso 1 1 calc R
C11 C 0.4114(3) -0.1423(3) 0.7751(5) 0.0409(11) Uani 1 1 d .
H11 H 0.4370 -0.1722 0.8511 0.049 Uiso 1 1 calc R
C12 C 0.3737(3) -0.1899(3) 0.6651(4) 0.0385(11) Uani 1 1 d .
H12 H 0.3749 -0.2510 0.6693 0.046 Uiso 1 1 calc R
C13 C 0.3353(3) -0.1511(3) 0.5525(4) 0.0313(9) Uani 1 1 d .
H13 H 0.3103 -0.1834 0.4785 0.038 Uiso 1 1 calc R
C14 C 0.3348(3) -0.0603(2) 0.5526(4) 0.0249(8) Uani 1 1 d .
C15 C 0.2513(3) -0.0172(2) 0.3252(3) 0.0240(8) Uani 1 1 d .
H15A H 0.2815 0.0151 0.2963 0.029 Uiso 1 1 calc R
H15B H 0.2522 -0.0791 0.3087 0.029 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'
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_3
N2 Cu1 N4 88.19(12) .
N2 Cu1 Cl2 90.39(9) .
N4 Cu1 Cl2 156.91(11) .
N2 Cu1 Cl1 173.90(9) .
N4 Cu1 Cl1 89.71(9) .
Cl2 Cu1 Cl1 93.79(4) .
N2 Cu1 Cl1 90.44(9) 7_556
N4 Cu1 Cl1 97.79(10) 7_556
Cl2 Cu1 Cl1 105.27(4) 7_556
Cl1 Cu1 Cl1 84.17(4) 7_556
Cu1 Cl1 Cu1 95.83(4) 7_556
C7 N1 N2 110.4(3) .
C7 N1 C15 131.2(3) .
N2 N1 C15 118.3(3) .
C1 N2 N1 106.9(3) .
C1 N2 Cu1 129.7(2) .
N1 N2 Cu1 122.8(2) .
C14 N3 N4 110.3(3) .
C14 N3 C15 131.3(3) .
N4 N3 C15 118.2(3) .
C8 N4 N3 107.1(3) .
C8 N4 Cu1 128.4(3) .
N3 N4 Cu1 122.2(2) .
N2 C1 C2 110.5(3) .
N2 C1 H1 124.7 .
C2 C1 H1 124.7 .
C7 C2 C3 119.9(3) .
C7 C2 C1 105.2(3) .
C3 C2 C1 134.9(3) .
C4 C3 C2 117.2(4) .
C4 C3 H3 121.4 .
C2 C3 H3 121.4 .
C3 C4 C5 122.0(4) .
C3 C4 H4 119.0 .
C5 C4 H4 119.0 .
C6 C5 C4 122.1(3) .
C6 C5 H5 119.0 .
C4 C5 H5 119.0 .
C5 C6 C7 115.8(3) .
C5 C6 H6 122.1 .
C7 C6 H6 122.1 .
N1 C7 C2 106.9(3) .
N1 C7 C6 130.1(3) .
C2 C7 C6 123.0(3) .
N4 C8 C9 110.5(4) .
N4 C8 H8 124.7 .
C9 C8 H8 124.7 .
C14 C9 C10 119.6(4) .
C14 C9 C8 105.0(3) .
C10 C9 C8 135.4(4) .
C11 C10 C9 117.6(4) .
C11 C10 H10 121.2 .
C9 C10 H10 121.2 .
C10 C11 C12 122.0(4) .
C10 C11 H11 119.0 .
C12 C11 H11 119.0 .
C13 C12 C11 122.1(4) .
C13 C12 H12 118.9 .
C11 C12 H12 118.9 .
C12 C13 C14 116.1(4) .
C12 C13 H13 122.0 .
C14 C13 H13 122.0 .
N3 C14 C9 107.1(3) .
N3 C14 C13 130.2(4) .
C9 C14 C13 122.7(4) .
N1 C15 N3 110.5(3) .
N1 C15 H15A 109.5 .
N3 C15 H15A 109.5 .
N1 C15 H15B 109.5 .
N3 C15 H15B 109.5 .
H15A C15 H15B 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.014(3) .
Cu1 N4 2.036(3) .
Cu1 Cl2 2.2453(11) .
Cu1 Cl1 2.2629(10) .
Cu1 Cl1 2.7522(11) 7_556
Cl1 Cu1 2.7522(11) 7_556
N1 C7 1.361(5) .
N1 N2 1.376(4) .
N1 C15 1.433(5) .
N2 C1 1.316(5) .
N3 C14 1.356(5) .
N3 N4 1.377(4) .
N3 C15 1.438(5) .
N4 C8 1.317(5) .
C1 C2 1.417(5) .
C1 H1 0.9500 .
C2 C7 1.395(5) .
C2 C3 1.417(5) .
C3 C4 1.373(5) .
C3 H3 0.9500 .
C4 C5 1.409(6) .
C4 H4 0.9500 .
C5 C6 1.376(5) .
C5 H5 0.9500 .
C6 C7 1.411(5) .
C6 H6 0.9500 .
C8 C9 1.415(6) .
C8 H8 0.9500 .
C9 C14 1.401(6) .
C9 C10 1.407(6) .
C10 C11 1.370(6) .
C10 H10 0.9500 .
C11 C12 1.405(7) .
C11 H11 0.9500 .
C12 C13 1.365(6) .
C12 H12 0.9500 .
C13 C14 1.410(5) .
C13 H13 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Cu1 Cl1 Cu1 -97.86(10) . 7_556
Cl2 Cu1 Cl1 Cu1 104.99(4) . 7_556
Cl1 Cu1 Cl1 Cu1 0.0 7_556 7_556
C7 N1 N2 C1 0.1(4) . .
C15 N1 N2 C1 176.4(3) . .
C7 N1 N2 Cu1 171.9(2) . .
C15 N1 N2 Cu1 -11.9(4) . .
N4 Cu1 N2 C1 142.8(3) . .
Cl2 Cu1 N2 C1 -60.3(3) . .
Cl1 Cu1 N2 C1 45.0(3) 7_556 .
N4 Cu1 N2 N1 -27.0(3) . .
Cl2 Cu1 N2 N1 130.0(3) . .
Cl1 Cu1 N2 N1 -124.8(3) 7_556 .
C14 N3 N4 C8 1.4(4) . .
C15 N3 N4 C8 176.0(3) . .
C14 N3 N4 Cu1 -162.5(3) . .
C15 N3 N4 Cu1 12.1(5) . .
N2 Cu1 N4 C8 -133.5(4) . .
Cl2 Cu1 N4 C8 139.8(3) . .
Cl1 Cu1 N4 C8 40.8(3) . .
Cl1 Cu1 N4 C8 -43.3(4) 7_556 .
N2 Cu1 N4 N3 26.8(3) . .
Cl2 Cu1 N4 N3 -59.9(4) . .
Cl1 Cu1 N4 N3 -158.9(3) . .
Cl1 Cu1 N4 N3 117.0(3) 7_556 .
N1 N2 C1 C2 0.5(4) . .
Cu1 N2 C1 C2 -170.5(2) . .
N2 C1 C2 C7 -0.8(4) . .
N2 C1 C2 C3 179.4(4) . .
C7 C2 C3 C4 0.3(5) . .
C1 C2 C3 C4 180.0(4) . .
C2 C3 C4 C5 -2.3(6) . .
C3 C4 C5 C6 2.2(6) . .
C4 C5 C6 C7 0.1(6) . .
N2 N1 C7 C2 -0.6(4) . .
C15 N1 C7 C2 -176.2(4) . .
N2 N1 C7 C6 177.8(4) . .
C15 N1 C7 C6 2.2(7) . .
C3 C2 C7 N1 -179.4(3) . .
C1 C2 C7 N1 0.8(4) . .
C3 C2 C7 C6 2.1(5) . .
C1 C2 C7 C6 -177.7(3) . .
C5 C6 C7 N1 179.6(4) . .
C5 C6 C7 C2 -2.2(5) . .
N3 N4 C8 C9 -0.4(5) . .
Cu1 N4 C8 C9 162.2(3) . .
N4 C8 C9 C14 -0.6(5) . .
N4 C8 C9 C10 -179.0(4) . .
C14 C9 C10 C11 -1.0(6) . .
C8 C9 C10 C11 177.2(5) . .
C9 C10 C11 C12 1.1(7) . .
C10 C11 C12 C13 -0.4(7) . .
C11 C12 C13 C14 -0.6(6) . .
N4 N3 C14 C9 -1.8(4) . .
C15 N3 C14 C9 -175.5(4) . .
N4 N3 C14 C13 178.3(4) . .
C15 N3 C14 C13 4.6(7) . .
C10 C9 C14 N3 -179.8(4) . .
C8 C9 C14 N3 1.5(4) . .
C10 C9 C14 C13 0.1(6) . .
C8 C9 C14 C13 -178.6(4) . .
C12 C13 C14 N3 -179.4(4) . .
C12 C13 C14 C9 0.7(6) . .
C7 N1 C15 N3 -120.9(4) . .
N2 N1 C15 N3 63.8(4) . .
C14 N3 C15 N1 109.5(4) . .
N4 N3 C15 N1 -63.8(4) . .
