#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311704.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_4311704
loop_
_publ_author_name
'Darío Rojas'
'Ana María García'
'Andrés Vega'
'Yanko Moreno'
'Diego Venegas-Yazigi'
'María Teresa Garland'
'Jorge Manzur'
_publ_contact_author_address
;Departamento de Quimica
Facultad de Ciencias Fisicas y Matematicas
Universidad de Chile
Tupper 2069
Santiago, Chile
;
_publ_contact_author_email       jmanzur@dqb.uchile.cl
_publ_contact_author_name        'Jorge Manzur'
_publ_contact_author_phone       '(56 2) 6784232'
_publ_section_title
;
 Binuclear Copper(II) Oxidation Products from Copper(I) Complexes with
 Tridentate Ligands. Magnetostructural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6324
_journal_page_last               6330
_journal_paper_doi               10.1021/ic049648t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C44 H52 Cl2 Cu2 N6 O10'
_chemical_formula_weight         1022.9
_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                 104.449(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.907(5)
_cell_length_b                   12.832(6)
_cell_length_c                   18.477(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2274.6(19)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3732
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4002
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.630
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.630
_refine_ls_R_factor_all          0.2239
_refine_ls_R_factor_gt           0.0535
_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)+(0.0114P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                1064
_reflns_number_total             4002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049648tsi20040316_035521_3.cif
_cod_data_source_block           DIMER_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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 
;
_cod_original_cell_volume        2274.4(19)
_cod_database_code               4311704
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
Cu Cu 0.42785(10) 0.92161(7) 0.53974(5) 0.0492(3) Uani 1 1 d . . .
N1 N 0.3152(8) 0.7955(5) 0.4994(4) 0.054(2) Uani 1 1 d . . .
C1 C 0.5421(8) 0.7130(6) 0.5346(4) 0.065(3) Uani 1 1 d . . .
H1A H 0.5742 0.6467 0.5578 0.078 Uiso 1 1 calc R . .
H1B H 0.5895 0.7256 0.4954 0.078 Uiso 1 1 calc R . .
C2 C 0.3874(10) 0.7081(8) 0.5010(5) 0.058(3) Uani 1 1 d . . .
C3 C 0.3226(12) 0.6182(7) 0.4708(5) 0.083(3) Uani 1 1 d . . .
H3 H 0.3738 0.5575 0.4710 0.100 Uiso 1 1 calc R . .
C4 C 0.1787(12) 0.6186(8) 0.4397(5) 0.081(3) Uani 1 1 d . . .
H4 H 0.1329 0.5580 0.4195 0.097 Uiso 1 1 calc R . .
C5 C 0.1077(10) 0.7076(9) 0.4396(5) 0.079(3) Uani 1 1 d . . .
H5 H 0.0122 0.7099 0.4183 0.095 Uiso 1 1 calc R . .
C6 C 0.1765(11) 0.7942(7) 0.4707(5) 0.054(3) Uani 1 1 d . . .
C7 C 0.0971(7) 0.8923(6) 0.4709(4) 0.099(3) Uani 1 1 d . . .
H7A H 0.1033 0.9131 0.5215 0.148 Uiso 1 1 calc R . .
H7B H 0.0012 0.8812 0.4454 0.148 Uiso 1 1 calc R . .
H7C H 0.1356 0.9459 0.4458 0.148 Uiso 1 1 calc R . .
N2 N 0.5767(7) 0.7961(5) 0.5905(4) 0.0500(19) Uani 1 1 d . . .
C10 C 0.7204(9) 0.8372(6) 0.5992(4) 0.066(3) Uani 1 1 d . . .
H10A H 0.7303 0.8987 0.6306 0.080 Uiso 1 1 calc R . .
H10B H 0.7284 0.8598 0.5503 0.080 Uiso 1 1 calc R . .
C11 C 0.8429(9) 0.7659(6) 0.6315(6) 0.056(3) Uani 1 1 d . . .
C12 C 0.8937(9) 0.7000(7) 0.5860(5) 0.068(3) Uani 1 1 d . . .
H12 H 0.8526 0.6994 0.5349 0.081 Uiso 1 1 calc R . .
C13 C 1.0055(9) 0.6342(7) 0.6150(6) 0.072(3) Uani 1 1 d . . .
H13 H 1.0369 0.5886 0.5837 0.087 Uiso 1 1 calc R . .
C14 C 1.0681(9) 0.6366(7) 0.6881(6) 0.074(3) Uani 1 1 d . . .
H14 H 1.1445 0.5937 0.7069 0.089 Uiso 1 1 calc R . .
C15 C 1.0216(10) 0.7007(8) 0.7353(5) 0.085(3) Uani 1 1 d . . .
H15 H 1.0637 0.7010 0.7863 0.102 Uiso 1 1 calc R . .
C16 C 0.9091(10) 0.7662(7) 0.7054(6) 0.070(3) Uani 1 1 d . . .
H16 H 0.8783 0.8116 0.7371 0.083 Uiso 1 1 calc R . .
N3 N 0.3552(8) 0.9350(8) 0.6316(4) 0.070(3) Uani 1 1 d . . .
C20 C 0.5584(9) 0.7623(6) 0.6638(4) 0.067(3) Uani 1 1 d . . .
H20A H 0.6217 0.8034 0.7016 0.080 Uiso 1 1 calc R . .
H20B H 0.5898 0.6906 0.6710 0.080 Uiso 1 1 calc R . .
C21 C 0.4183(9) 0.7673(8) 0.6805(6) 0.108(4) Uani 1 1 d . . .
H21A H 0.3550 0.7246 0.6438 0.130 Uiso 1 1 calc R . .
H21B H 0.4265 0.7350 0.7289 0.130 Uiso 1 1 calc R . .
C22 C 0.3535(12) 0.8678(9) 0.6817(7) 0.092(4) Uani 1 1 d . . .
C23 C 0.2984(13) 0.8786(11) 0.7451(7) 0.117(5) Uani 1 1 d . . .
H23 H 0.3007 0.8271 0.7808 0.141 Uiso 1 1 calc R . .
C24 C 0.2420(13) 0.9744(13) 0.7464(7) 0.120(5) Uani 1 1 d . . .
H24 H 0.2036 0.9898 0.7863 0.144 Uiso 1 1 calc R . .
C25 C 0.2364(12) 1.0536(10) 0.6919(8) 0.130(5) Uani 1 1 d . . .
H25 H 0.1940 1.1173 0.6957 0.155 Uiso 1 1 calc R . .
C26 C 0.2919(11) 1.0343(11) 0.6370(6) 0.107(5) Uani 1 1 d . . .
H26 H 0.2909 1.0850 0.6009 0.128 Uiso 1 1 calc R . .
O1 O 0.5349(5) 1.0489(3) 0.5565(2) 0.0455(15) Uani 1 1 d . . .
C27 C 0.5994(7) 1.0955(5) 0.6260(3) 0.069(3) Uani 1 1 d . . .
H27A H 0.5809 1.0543 0.6659 0.104 Uiso 1 1 calc R . .
H27B H 0.5627 1.1644 0.6279 0.104 Uiso 1 1 calc R . .
H27C H 0.6981 1.0994 0.6314 0.104 Uiso 1 1 calc R . .
Cl Cl 0.6863(3) 0.5969(3) 0.36599(16) 0.0856(9) Uani 1 1 d . . .
O2 O 0.6638(12) 0.6989(6) 0.3622(4) 0.239(6) Uani 1 1 d . . .
O3 O 0.5811(9) 0.5552(9) 0.3882(5) 0.234(5) Uani 1 1 d . . .
O4 O 0.6856(9) 0.5550(6) 0.2989(4) 0.188(4) Uani 1 1 d . . .
O5 O 0.7977(7) 0.5661(6) 0.4205(4) 0.156(3) 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'
Cl Cl 0.1484 0.1585 '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
O1 Cu O1 76.1(2) . 3_676 ?
O1 Cu N1 167.8(2) . . ?
O1 Cu N1 91.9(2) 3_676 . ?
O1 Cu N3 95.2(3) . . ?
O1 Cu N3 161.2(3) 3_676 . ?
N1 Cu N3 95.7(3) . . ?
O1 Cu N2 105.4(2) . . ?
O1 Cu N2 105.6(2) 3_676 . ?
N1 Cu N2 79.7(3) . . ?
N3 Cu N2 92.6(3) . . ?
O1 Cu Cu 38.18(13) . 3_676 ?
O1 Cu Cu 37.90(13) 3_676 3_676 ?
N1 Cu Cu 129.74(19) . 3_676 ?
N3 Cu Cu 131.3(3) . 3_676 ?
N2 Cu Cu 109.84(19) . 3_676 ?
C2 N1 C6 119.4(8) . . ?
C2 N1 Cu 115.3(7) . . ?
C6 N1 Cu 125.3(7) . . ?
N2 C1 C2 110.9(7) . . ?
N1 C2 C3 120.5(9) . . ?
N1 C2 C1 117.5(9) . . ?
C3 C2 C1 121.9(10) . . ?
C2 C3 C4 119.4(10) . . ?
C5 C4 C3 118.9(9) . . ?
C4 C5 C6 119.3(10) . . ?
N1 C6 C5 122.3(9) . . ?
N1 C6 C7 118.6(9) . . ?
C5 C6 C7 119.1(10) . . ?
C1 N2 C20 111.9(7) . . ?
C1 N2 C10 112.5(6) . . ?
C20 N2 C10 109.8(6) . . ?
C1 N2 Cu 102.4(5) . . ?
C20 N2 Cu 112.3(5) . . ?
C10 N2 Cu 107.7(5) . . ?
N2 C10 C11 118.5(7) . . ?
C16 C11 C12 117.3(9) . . ?
C16 C11 C10 122.1(9) . . ?
C12 C11 C10 120.6(9) . . ?
C11 C12 C13 121.1(9) . . ?
C14 C13 C12 120.0(9) . . ?
C13 C14 C15 121.0(10) . . ?
C14 C15 C16 118.3(9) . . ?
C11 C16 C15 122.3(9) . . ?
C22 N3 C26 117.9(10) . . ?
C22 N3 Cu 129.1(10) . . ?
C26 N3 Cu 112.9(8) . . ?
N2 C20 C21 120.7(7) . . ?
C22 C21 C20 118.7(10) . . ?
N3 C22 C23 127.9(12) . . ?
N3 C22 C21 120.7(14) . . ?
C23 C22 C21 111.4(14) . . ?
C24 C23 C22 110.4(14) . . ?
C23 C24 C25 125.5(16) . . ?
C26 C25 C24 118.0(15) . . ?
C25 C26 N3 120.2(13) . . ?
C27 O1 Cu 127.5(4) . . ?
C27 O1 Cu 127.0(4) . 3_676 ?
Cu O1 Cu 103.9(2) . 3_676 ?
O3 Cl O2 106.2(7) . . ?
O3 Cl O4 107.4(6) . . ?
O2 Cl O4 112.4(5) . . ?
O3 Cl O5 102.1(5) . . ?
O2 Cl O5 115.0(6) . . ?
O4 Cl O5 112.6(5) . . ?
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
Cu O1 1.930(4) . y
Cu O1 1.941(4) 3_676 ?
Cu N1 2.001(6) . ?
Cu N3 2.010(7) . ?
Cu N2 2.227(6) . ?
Cu Cu 3.049(2) 3_676 ?
N1 C2 1.326(9) . ?
N1 C6 1.344(9) . ?
C1 N2 1.465(8) . ?
C1 C2 1.504(10) . ?
C2 C3 1.370(10) . ?
C3 C4 1.397(10) . ?
C4 C5 1.341(10) . ?
C5 C6 1.354(10) . ?
C6 C7 1.485(9) . ?
N2 C20 1.475(8) . ?
N2 C10 1.489(8) . ?
C10 C11 1.518(9) . ?
C11 C16 1.360(9) . ?
C11 C12 1.373(9) . ?
C12 C13 1.390(9) . ?
C13 C14 1.339(10) . ?
C14 C15 1.361(10) . ?
C15 C16 1.394(10) . ?
N3 C22 1.268(11) . ?
N3 C26 1.434(11) . ?
C20 C21 1.496(10) . ?
C21 C22 1.443(12) . ?
C22 C23 1.417(14) . ?
C23 C24 1.354(13) . ?
C24 C25 1.421(13) . ?
C25 C26 1.293(13) . ?
O1 C27 1.417(6) . ?
O1 Cu 1.941(4) 3_676 ?
Cl O3 1.325(8) . ?
Cl O2 1.327(7) . ?
Cl O4 1.350(6) . ?
Cl O5 1.354(6) . ?
