Synthesis, characterization and antiproliferative behavior of tricarbonyl complexes of rhenium(I) with some 6-amino-5-nitrosouracil derivatives: Crystal structure of fac-[ReCl(CO)3(DANU-N5,O4)] (DANU=6-amino-1,3-dimethyl-5-nitrosouracil)
Illán-Cabeza, Nuria A.; García-García, Antonio R.; Moreno-Carretero, Miguel N.; Martínez-Martos, José M.; Ramírez-Expósito, María J.; Journal of Inorganic Biochemistry 99 (2005) 1637–; doi:10.1016/j.jinorgbio.2005.05.003

data_4033569
_publ_contact_author_address
;Deparment of Inorganic and organic chemistry
Faculty of Experimental Sciences
University of Jaen
23071-Jaen (Spain)
;
_publ_contact_author_email       mmoreno@ujaen.es
_publ_contact_author_name        'Miguel N. Moreno Carretero'
_publ_contact_author_phone       34953212738
_publ_section_title
;
 Synthesis, characterization and antiproliferative behavior of tricarbonyl
 complexes of rhenium(I) with some 6-amino-5-nitrosouracil derivatives:
 Crystal structure of fac-[ReCl(CO)3(DANU-N5,O4)]
 (DANU=6-amino-1,3-dimethyl-5-nitrosouracil)
;
_journal_issue                   8
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              1637
_journal_paper_doi               10.1016/j.jinorgbio.2005.05.003
_journal_volume                  99
_journal_year                    2005
_chemical_formula_moiety         'C11 H11 Cl1 N5 O6 Re1'
_chemical_formula_sum            'c11 cl h8 n5 o6 re'
_chemical_formula_weight         527.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           shelxl-97
_cell_angle_alpha                80.269(6)
_cell_angle_beta                 87.949(6)
_cell_angle_gamma                88.337(6)
_cell_formula_units_Z            2
_cell_length_a                   6.8055(5)
_cell_length_b                   10.4899(7)
_cell_length_c                   11.1946(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_volume                     786.95(10)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16561
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    7.930
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.807
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.0235p)^2^+0.8915p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2684
_reflns_number_total             3583
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            redanu.cif
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (24 times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (8 times).

'_atom_site_refinement_flags' value 'r' changed to 'R' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_formula_sum        'c11 h8 cl n5 o6 re'
_cod_database_code               4033569