#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015271.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_7015271
loop_
_publ_author_name
'Caballero, Ana B.'
'Rodríguez-Diéguez, Antonio'
'Lezama, Luis'
'Barea, Elisa'
'Salas, Juan M.'
_publ_section_title
;
 Structural and magnetic properties of three novel complexes with the
 versatile ligand 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5180
_journal_page_last               5187
_journal_paper_doi               10.1039/c0dt01416h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H28 Cl2 Cu N16 O14'
_chemical_formula_weight         899.06
_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                 101.396(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.752(2)
_cell_length_b                   11.663(2)
_cell_length_c                   12.921(2)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.37
_cell_volume                     1736.1(5)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'φ and 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9072
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0443
_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)+(0.0814P)²+0.4205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                2621
_reflns_number_total             3056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01416h.txt
_cod_data_source_block           compound2
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1736.2(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015271
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
Cu1 Cu 0.0000 0.5000 0.0000 0.02552(19) Uani 1 2 d S . .
Cl1 Cl 0.75166(7) 0.59372(8) 0.24679(7) 0.0468(3) Uani 1 1 d . . .
O71B O -0.04445(19) 0.13642(16) 0.36231(15) 0.0348(5) Uani 1 1 d . . .
O1W O 0.1619(2) 0.4448(2) 0.0285(2) 0.0359(5) Uani 1 1 d . . .
C6B C 0.0629(3) 0.3073(2) 0.4165(2) 0.0328(7) Uani 1 1 d . . .
H6B H 0.0857 0.2851 0.4867 0.039 Uiso 1 1 calc R . .
C51B C 0.1728(3) 0.4898(3) 0.4623(3) 0.0430(8) Uani 1 1 d . . .
H51A H 0.1244 0.5321 0.5006 0.064 Uiso 1 1 calc R . .
H51B H 0.2125 0.5422 0.4243 0.064 Uiso 1 1 calc R . .
H51C H 0.2287 0.4462 0.5110 0.064 Uiso 1 1 calc R . .
C7B C -0.0081(2) 0.2324(2) 0.3463(2) 0.0285(6) Uani 1 1 d . . .
O2 O 0.8080(3) 0.4878(3) 0.2737(3) 0.0958(12) Uani 1 1 d . . .
O3 O 0.6420(3) 0.5908(3) 0.2716(3) 0.0951(12) Uani 1 1 d . . .
O4 O 0.7440(4) 0.6226(4) 0.1409(3) 0.1211(16) Uani 1 1 d . . .
O5 O 0.8174(4) 0.6806(4) 0.3062(3) 0.1258(16) Uani 1 1 d . . .
N8B N -0.0394(2) 0.27886(19) 0.24483(17) 0.0273(5) Uani 1 1 d . . .
N3B N -0.0386(2) 0.39176(19) 0.10973(17) 0.0283(5) Uani 1 1 d . . .
N1B N -0.1100(2) 0.2263(2) 0.16152(18) 0.0337(6) Uani 1 1 d . . .
N4B N 0.0700(2) 0.4446(2) 0.28306(19) 0.0293(6) Uani 1 1 d . . .
C3AB C 0.0018(2) 0.3783(2) 0.2125(2) 0.0256(6) Uani 1 1 d . . .
C5B C 0.0996(3) 0.4105(2) 0.3865(2) 0.0320(7) Uani 1 1 d . . .
C2B C -0.1070(3) 0.2970(2) 0.0839(2) 0.0331(7) Uani 1 1 d . . .
H2B H -0.1484 0.2840 0.0158 0.040 Uiso 1 1 calc R . .
O71A O 0.2996(2) 0.7021(3) 0.1213(2) 0.0697(8) Uani 1 1 d . . .
N8A N 0.3660(2) 0.5812(2) 0.2579(2) 0.0404(6) Uani 1 1 d . . .
N4A N 0.4635(3) 0.6453(3) 0.4217(2) 0.0445(7) Uani 1 1 d . . .
C6A C 0.3946(3) 0.7779(3) 0.2862(3) 0.0493(8) Uani 1 1 d . . .
H6A H 0.3873 0.8540 0.2644 0.059 Uiso 1 1 calc R . .
C3AA C 0.4235(3) 0.5585(3) 0.3568(3) 0.0409(8) Uani 1 1 d . . .
N3A N 0.4285(3) 0.4469(3) 0.3750(2) 0.0468(7) Uani 1 1 d . . .
N1A N 0.3310(3) 0.4796(3) 0.2083(2) 0.0498(8) Uani 1 1 d . . .
C7A C 0.3486(3) 0.6918(3) 0.2130(3) 0.0479(8) Uani 1 1 d . . .
C2A C 0.3702(3) 0.4043(3) 0.2808(3) 0.0533(9) Uani 1 1 d . . .
H2A H 0.3593 0.3260 0.2692 0.064 Uiso 1 1 calc R . .
C5A C 0.4487(3) 0.7550(3) 0.3866(3) 0.0457(8) Uani 1 1 d . . .
C51A C 0.4973(4) 0.8466(4) 0.4647(4) 0.0723(12) Uani 1 1 d . . .
H51D H 0.4914 0.9197 0.4298 0.108 Uiso 1 1 calc R . .
H51E H 0.5774 0.8303 0.4935 0.108 Uiso 1 1 calc R . .
H51F H 0.4543 0.8483 0.5206 0.108 Uiso 1 1 calc R . .
H4B H 0.084(2) 0.505(2) 0.264(2) 0.020(8) Uiso 1 1 d . . .
H12W H 0.189(4) 0.440(4) -0.022(4) 0.069(15) Uiso 1 1 d . . .
H11W H 0.201(4) 0.463(4) 0.068(4) 0.047(14) Uiso 1 1 d . . .
H4A H 0.493(3) 0.629(4) 0.478(3) 0.051(12) Uiso 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'
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
_geom_angle_publ_flag
O1W Cu1 O1W 180.0 . 3_565 ?
O1W Cu1 N3B 90.39(10) . . ?
O1W Cu1 N3B 89.61(10) 3_565 . ?
O1W Cu1 N3B 89.61(10) . 3_565 ?
O1W Cu1 N3B 90.39(10) 3_565 3_565 ?
N3B Cu1 N3B 180.00(10) . 3_565 ?
O1W Cu1 O71B 89.00(10) . 4_565 ?
O1W Cu1 O71B 91.00(10) 3_565 4_565 ?
N3B Cu1 O71B 93.49(8) . 4_565 ?
N3B Cu1 O71B 86.51(8) 3_565 4_565 ?
O1W Cu1 O71B 91.00(10) . 2 ?
O1W Cu1 O71B 89.00(10) 3_565 2 ?
N3B Cu1 O71B 86.51(8) . 2 ?
N3B Cu1 O71B 93.49(8) 3_565 2 ?
O71B Cu1 O71B 180.00(11) 4_565 2 ?
O3 Cl1 O4 110.5(2) . . ?
O3 Cl1 O5 109.0(3) . . ?
O4 Cl1 O5 106.5(3) . . ?
O3 Cl1 O2 109.5(2) . . ?
O4 Cl1 O2 112.8(3) . . ?
O5 Cl1 O2 108.4(3) . . ?
C7B O71B Cu1 134.88(19) . 2_545 ?
C5B C6B C7B 123.1(3) . . ?
O71B C7B N8B 118.3(2) . . ?
O71B C7B C6B 129.6(3) . . ?
N8B C7B C6B 112.1(2) . . ?
C3AB N8B N1B 109.9(2) . . ?
C3AB N8B C7B 125.3(2) . . ?
N1B N8B C7B 124.7(2) . . ?
C3AB N3B C2B 103.0(2) . . ?
C3AB N3B Cu1 133.79(19) . . ?
C2B N3B Cu1 122.50(18) . . ?
C2B N1B N8B 102.5(2) . . ?
C3AB N4B C5B 120.0(2) . . ?
N3B C3AB N4B 131.4(2) . . ?
N3B C3AB N8B 109.4(2) . . ?
N4B C3AB N8B 119.2(2) . . ?
C6B C5B N4B 120.0(3) . . ?
C6B C5B C51B 122.4(3) . . ?
N4B C5B C51B 117.6(3) . . ?
N1B C2B N3B 115.3(2) . . ?
C3AA N8A N1A 108.7(3) . . ?
C3AA N8A C7A 125.0(3) . . ?
N1A N8A C7A 126.2(3) . . ?
C3AA N4A C5A 119.8(3) . . ?
C5A C6A C7A 123.2(3) . . ?
N3A C3AA N4A 129.4(3) . . ?
N3A C3AA N8A 111.0(3) . . ?
N4A C3AA N8A 119.6(3) . . ?
C3AA N3A C2A 101.7(3) . . ?
C2A N1A N8A 102.5(3) . . ?
O71A C7A N8A 119.5(3) . . ?
O71A C7A C6A 128.8(4) . . ?
N8A C7A C6A 111.7(3) . . ?
N1A C2A N3A 116.1(3) . . ?
C6A C5A N4A 120.7(3) . . ?
C6A C5A C51A 123.2(3) . . ?
N4A C5A C51A 116.0(3) . . ?
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
Cu1 O1W 1.973(2) . ?
Cu1 O1W 1.973(2) 3_565 ?
Cu1 N3B 2.016(2) . ?
Cu1 N3B 2.016(2) 3_565 ?
Cu1 O71B 2.3670(19) 4_565 ?
Cu1 O71B 2.3670(19) 2 ?
Cl1 O3 1.389(3) . ?
Cl1 O4 1.395(3) . ?
Cl1 O5 1.407(4) . ?
Cl1 O2 1.413(3) . ?
O71B C7B 1.230(3) . ?
O71B Cu1 2.3670(19) 2_545 ?
C6B C5B 1.362(4) . ?
C6B C7B 1.408(4) . ?
C51B C5B 1.491(4) . ?
C7B N8B 1.399(3) . ?
N8B C3AB 1.354(3) . ?
N8B N1B 1.368(3) . ?
N3B C3AB 1.328(3) . ?
N3B C2B 1.369(4) . ?
N1B C2B 1.304(4) . ?
N4B C3AB 1.336(4) . ?
N4B C5B 1.372(4) . ?
O71A C7A 1.217(4) . ?
N8A C3AA 1.348(4) . ?
N8A N1A 1.372(4) . ?
N8A C7A 1.412(5) . ?
N4A C3AA 1.340(4) . ?
N4A C5A 1.358(5) . ?
C6A C5A 1.354(5) . ?
C6A C7A 1.412(5) . ?
C3AA N3A 1.322(5) . ?
N3A C2A 1.367(4) . ?
N1A C2A 1.301(5) . ?
C5A C51A 1.502(5) . ?
