#------------------------------------------------------------------------------
#$Date: 2018-05-23 00:30:46 +0300 (Wed, 23 May 2018) $
#$Revision: 207924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/35/4033579.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_4033579
loop_
_publ_author_name
'Picón-Ferrer, Inmaculada'
'Hueso-Ureña, Francisco'
'Illán-Cabeza, Nuria A'
'Jiménez-Pulido, Sonia B'
'Martínez-Martos, José M'
'Ramírez-Expósito, María J'
'Moreno-Carretero, Miguel N'
_publ_section_title
;
 Chloro-fac-tricarbonylrhenium(I) complexes of asymmetric azines derived
 from 6-acetyl-1,3,7-trimethylpteridine-2,4(1H,3H)-dione with hydrazine
 and aromatic aldehydes: preparation, structural characterization and
 biological activity against several human tumor cell lines.
;
_journal_issue                   1
_journal_name_full               'Journal of inorganic biochemistry'
_journal_page_first              94
_journal_page_last               100
_journal_paper_doi               10.1016/j.jinorgbio.2008.09.014
_journal_volume                  103
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H14 Cl N6 O5 Re'
_chemical_formula_sum            'C14 H13 Cl N6 O5 Re'
_chemical_formula_weight         566.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-04-11T19:11:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.456(7)
_cell_angle_beta                 112.512(9)
_cell_angle_gamma                94.460(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3380(10)
_cell_length_b                   9.5432(6)
_cell_length_c                   11.2856(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     901.56(16)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22793
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         5
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.927
_exptl_absorpt_correction_T_max  0.190
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.993
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0324P)²+1.4848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                3775
_reflns_number_total             4105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ReDLMHz.cif
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        901.56(14)
_cod_database_code               4033579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Re Re 0.275526(17) 0.154333(15) 0.722319(14) 0.02310(6) Uani 1 1 d . . .
Cl Cl 0.10683(14) -0.03457(12) 0.75598(11) 0.0360(2) Uani 1 1 d . . .
O4 O 0.5816(3) 0.3512(4) 0.9896(3) 0.0368(7) Uani 1 1 d . . .
N62 N -0.0045(5) 0.2688(5) 0.5283(4) 0.0346(8) Uani 1 1 d . . .
N1 N 0.3944(4) 0.2956(4) 1.2491(3) 0.0300(8) Uani 1 1 d . . .
N3 N 0.6117(4) 0.3390(4) 1.1963(3) 0.0282(7) Uani 1 1 d . . .
O2 O 0.6433(4) 0.3199(4) 1.4014(3) 0.0497(9) Uani 1 1 d . . .
O3X O 0.5557(4) 0.0117(4) 0.8619(4) 0.0567(11) Uani 1 1 d . . .
O2X O 0.2673(5) -0.0248(4) 0.4665(3) 0.0485(9) Uani 1 1 d . . .
O1X O 0.4989(4) 0.3825(4) 0.6941(4) 0.0480(9) Uani 1 1 d . . .
N8 N 0.1416(4) 0.2727(4) 1.0927(4) 0.0352(8) Uani 1 1 d . . .
N5 N 0.2544(4) 0.2775(3) 0.8999(3) 0.0217(6) Uani 1 1 d . . .
C4A C 0.3536(4) 0.2916(4) 1.0258(4) 0.0226(8) Uani 1 1 d . . .
C61 C 0.0066(5) 0.2922(4) 0.7382(4) 0.0273(8) Uani 1 1 d . . .
N61 N 0.0637(4) 0.2461(4) 0.6531(3) 0.0245(7) Uani 1 1 d . . .
C4 C 0.5233(4) 0.3266(4) 1.0643(4) 0.0246(8) Uani 1 1 d . . .
C3 C 0.7813(5) 0.3846(5) 1.2445(5) 0.0363(10) Uani 1 1 d . . .
H3A H 0.8296 0.3899 1.3375 0.054 Uiso 1 1 calc R . .
H3B H 0.8014 0.4779 1.2282 0.054 Uiso 1 1 calc R . .
H3C H 0.8241 0.3161 1.1995 0.054 Uiso 1 1 calc R . .
C7 C 0.0444(5) 0.2711(5) 0.9703(5) 0.0366(10) Uani 1 1 d . . .
C1X C 0.4118(5) 0.3003(5) 0.7053(4) 0.0310(9) Uani 1 1 d . . .
C8A C 0.2945(5) 0.2889(4) 1.1216(4) 0.0259(8) Uani 1 1 d . . .
C62 C -0.1295(5) 0.3719(6) 0.7062(5) 0.0448(13) Uani 1 1 d . . .
H62A H -0.1758 0.3662 0.6131 0.067 Uiso 1 1 calc R . .
H62B H -0.0942 0.4713 0.7527 0.067 Uiso 1 1 calc R . .
H62C H -0.2062 0.3296 0.7322 0.067 Uiso 1 1 calc R . .
C2X C 0.2660(5) 0.0404(5) 0.5613(4) 0.0325(9) Uani 1 1 d . . .
C6 C 0.1015(5) 0.2815(4) 0.8725(4) 0.0256(8) Uani 1 1 d . . .
C71 C -0.1266(7) 0.2400(10) 0.9403(6) 0.075(2) Uani 1 1 d . . .
H71A H -0.1401 0.2378 1.0202 0.112 Uiso 1 1 calc R . .
H71B H -0.1715 0.1482 0.8792 0.112 Uiso 1 1 calc R . .
H71C H -0.1783 0.3142 0.9023 0.112 Uiso 1 1 calc R . .
C3X C 0.4537(5) 0.0675(5) 0.8101(5) 0.0322(9) Uani 1 1 d . . .
C2 C 0.5543(5) 0.3163(5) 1.2887(4) 0.0315(9) Uani 1 1 d . . .
C1 C 0.3333(7) 0.2775(8) 1.3483(5) 0.0560(15) Uani 1 1 d . . .
H1A H 0.2206 0.2639 1.3087 0.084 Uiso 1 1 calc R . .
H1B H 0.3724 0.3621 1.4193 0.084 Uiso 1 1 calc R . .
H1C H 0.3669 0.1947 1.3818 0.084 Uiso 1 1 calc R . .
H61 H 0.020(7) 0.203(6) 0.475(6) 0.050(17) Uiso 1 1 d . . .
H62 H -0.095(7) 0.272(6) 0.503(6) 0.039(15) 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 0 '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 0.006 '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'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -10 0.124
-16 1 19 0.12
5 0 -6 0.08
0 1 -1 0.12
-3 -2 3 0.14
0 -1 1 0.179
3 0 -1 0.18
-7 -1 3 0.183
16 -15 -2 0.197
0 -1 17 0.132
3 -5 2 0.179
-13 7 6 0.167
3 2 -3 0.13
11 12 4 0.23
-8 -1 -4 0.185
-11 -12 -2 0.195
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
C1X Re C2X 87.80(18) . .
C1X Re C3X 89.45(19) . .
C2X Re C3X 86.84(19) . .
C1X Re N61 97.82(16) . .
C2X Re N61 101.06(17) . .
C3X Re N61 169.41(16) . .
C1X Re N5 97.51(15) . .
C2X Re N5 172.82(15) . .
C3X Re N5 98.00(16) . .
N61 Re N5 73.51(12) . .
C1X Re Cl 177.18(13) . .
C2X Re Cl 94.11(13) . .
C3X Re Cl 88.58(14) . .
N61 Re Cl 83.86(10) . .
N5 Re Cl 80.77(9) . .
N61 N62 H61 108(4) . .
N61 N62 H62 115(4) . .
H61 N62 H62 113(5) . .
C8A N1 C2 121.8(4) . .
C8A N1 C1 120.8(4) . .
C2 N1 C1 117.4(4) . .
C4 N3 C2 125.9(4) . .
C4 N3 C3 117.2(4) . .
C2 N3 C3 116.8(4) . .
C8A N8 C7 118.0(4) . .
C4A N5 C6 118.5(3) . .
C4A N5 Re 126.9(3) . .
C6 N5 Re 108.8(2) . .
N5 C4A C8A 119.7(4) . .
N5 C4A C4 119.8(4) . .
C8A C4A C4 120.1(3) . .
N61 C61 C6 114.5(3) . .
N61 C61 C62 122.3(4) . .
C6 C61 C62 122.5(4) . .
C61 N61 N62 119.2(4) . .
C61 N61 Re 117.1(3) . .
N62 N61 Re 123.4(3) . .
O4 C4 N3 122.2(4) . .
O4 C4 C4A 123.7(4) . .
N3 C4 C4A 113.9(3) . .
N3 C3 H3A 109.5 . .
N3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N8 C7 C6 121.0(4) . .
N8 C7 C71 115.8(4) . .
C6 C7 C71 122.8(4) . .
O1X C1X Re 176.2(4) . .
N8 C8A N1 117.7(4) . .
N8 C8A C4A 122.1(4) . .
N1 C8A C4A 120.1(4) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O2X C2X Re 176.8(4) . .
N5 C6 C7 119.4(4) . .
N5 C6 C61 115.1(4) . .
C7 C6 C61 125.4(4) . .
C7 C71 H71A 109.5 . .
C7 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C7 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O3X C3X Re 177.5(4) . .
O2 C2 N1 121.9(4) . .
O2 C2 N3 120.8(4) . .
N1 C2 N3 117.2(4) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re C1X 1.899(5) .
Re C2X 1.907(5) .
Re C3X 1.920(5) .
Re N61 2.151(3) .
Re N5 2.219(3) .
Re Cl 2.4781(11) .
O4 C4 1.211(5) .
N62 N61 1.371(5) .
N62 H61 0.89(6) .
N62 H62 0.79(6) .
N1 C8A 1.369(5) .
N1 C2 1.371(6) .
N1 C1 1.468(6) .
N3 C4 1.376(5) .
N3 C2 1.383(6) .
N3 C3 1.463(5) .
O2 C2 1.216(5) .
O3X C3X 1.140(6) .
O2X C2X 1.140(5) .
O1X C1X 1.143(6) .
N8 C8A 1.327(5) .
N8 C7 1.327(6) .
N5 C4A 1.341(5) .
N5 C6 1.345(5) .
C4A C8A 1.392(6) .
C4A C4 1.466(5) .
C61 N61 1.294(5) .
C61 C6 1.461(6) .
C61 C62 1.491(6) .
C3 H3A 0.96 .
C3 H3B 0.96 .
C3 H3C 0.96 .
C7 C6 1.412(6) .
C7 C71 1.493(7) .
C62 H62A 0.96 .
C62 H62B 0.96 .
C62 H62C 0.96 .
C71 H71A 0.96 .
C71 H71B 0.96 .
C71 H71C 0.96 .
C1 H1A 0.96 .
C1 H1B 0.96 .
C1 H1C 0.96 .
