#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001392.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_7001392
loop_
_publ_author_name
'Kabir, S. E.'
'Alam, J.'
'Ghosh, S.'
'Kundu, K.'
'Hogarth, G.'
'Tocher, D. A.'
'Hossain, G. M. G.'
'Roesky, H. W.'
_publ_section_title
;
 Synthesis, structure and reactivity of tetranuclear square-type
 complexes of rhenium and manganese bearing pyrimidine-2-thiolate
 (pymS) ligands: versatile and efficient precursors for mono- and
 polynuclear compounds containing M(CO)3 (M = Re, Mn) fragments
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4458
_journal_page_last               4467
_journal_paper_doi               10.1039/b815337j
_journal_year                    2009
_chemical_formula_moiety         'C17 H11 N4 O3 Re S'
_chemical_formula_sum            'C17 H11 N4 O3 Re S'
_chemical_formula_weight         537.56
_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                 94.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9280(17)
_cell_length_b                   16.657(4)
_cell_length_c                   15.107(2)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1737.5(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'CAD4 Express (Enraf Nonius, 1994)'
_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, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       '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    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3136
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    7.139
_exptl_absorpt_correction_T_max  0.6349
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
[North et al. (1968) Acta. Cryst. A24, 351]
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+2.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2824
_reflns_number_total             3136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815337j.txt
_cod_data_source_block           comp4
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1737.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001392
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
Re1 Re 0.40949(2) 0.277252(10) 0.938248(11) 0.02112(9) Uani 1 1 d . . .
S1 S 0.16464(16) 0.18363(7) 0.86396(8) 0.0272(3) Uani 1 1 d . . .
O1 O 0.6296(5) 0.3073(2) 0.7729(2) 0.0355(8) Uani 1 1 d . . .
O2 O 0.1590(6) 0.4234(2) 0.8841(3) 0.0496(10) Uani 1 1 d . . .
O3 O 0.7146(5) 0.3911(2) 1.0281(3) 0.0390(9) Uani 1 1 d . . .
N1 N 0.2598(6) 0.2408(2) 1.0533(3) 0.0253(8) Uani 1 1 d . . .
N2 N 0.5582(5) 0.1703(2) 0.9892(3) 0.0236(8) Uani 1 1 d . . .
N3 N 0.1490(6) 0.0742(3) 0.7391(3) 0.0407(11) Uani 1 1 d . . .
N4 N 0.4617(6) 0.1309(2) 0.7774(3) 0.0312(9) Uani 1 1 d . . .
C1 C 0.5447(7) 0.2941(3) 0.8343(4) 0.0289(11) Uani 1 1 d . . .
C2 C 0.2525(7) 0.3685(3) 0.9047(3) 0.0309(11) Uani 1 1 d . . .
C3 C 0.5981(7) 0.3477(3) 0.9982(3) 0.0276(10) Uani 1 1 d . . .
C4 C 0.1012(7) 0.2784(3) 1.0803(4) 0.0309(12) Uani 1 1 d . . .
H4 H 0.0616 0.3266 1.0535 0.037 Uiso 1 1 calc R . .
C5 C -0.0031(7) 0.2474(4) 1.1462(3) 0.0345(11) Uani 1 1 d . . .
H5 H -0.1101 0.2748 1.1642 0.041 Uiso 1 1 calc R . .
C6 C 0.0511(7) 0.1772(3) 1.1843(3) 0.0362(12) Uani 1 1 d . . .
H6 H -0.0198 0.1553 1.2281 0.043 Uiso 1 1 calc R . .
C7 C 0.2130(7) 0.1371(3) 1.1583(3) 0.0292(10) Uani 1 1 d . . .
H7 H 0.2518 0.0886 1.1845 0.035 Uiso 1 1 calc R . .
C8 C 0.3160(6) 0.1710(3) 1.0924(3) 0.0251(9) Uani 1 1 d . . .
C9 C 0.4881(6) 0.1336(3) 1.0596(3) 0.0236(9) Uani 1 1 d . . .
C10 C 0.5775(7) 0.0662(3) 1.0972(4) 0.0344(12) Uani 1 1 d . . .
H10 H 0.5286 0.0418 1.1461 0.041 Uiso 1 1 calc R . .
C11 C 0.7382(8) 0.0353(3) 1.0625(4) 0.0449(14) Uani 1 1 d . . .
H11 H 0.7998 -0.0099 1.0873 0.054 Uiso 1 1 calc R . .
C12 C 0.8070(7) 0.0727(3) 0.9897(4) 0.0399(13) Uani 1 1 d . . .
H12 H 0.9143 0.0522 0.9641 0.048 Uiso 1 1 calc R . .
C13 C 0.7156(6) 0.1401(3) 0.9556(3) 0.0285(10) Uani 1 1 d . . .
H13 H 0.7644 0.1657 0.9075 0.034 Uiso 1 1 calc R . .
C14 C 0.2703(7) 0.1248(3) 0.7860(3) 0.0279(10) Uani 1 1 d . . .
C15 C 0.2294(9) 0.0287(3) 0.6785(4) 0.0473(14) Uani 1 1 d . . .
H15 H 0.1504 -0.0071 0.6450 0.057 Uiso 1 1 calc R . .
C16 C 0.4207(9) 0.0322(3) 0.6634(4) 0.0443(14) Uani 1 1 d . . .
H16 H 0.4719 0.0011 0.6198 0.053 Uiso 1 1 calc R . .
C17 C 0.5338(8) 0.0840(3) 0.7158(4) 0.0379(12) Uani 1 1 d . . .
H17 H 0.6655 0.0868 0.7084 0.045 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C2 Re1 C1 88.4(2) . . ?
C2 Re1 C3 89.4(2) . . ?
C1 Re1 C3 86.4(2) . . ?
C2 Re1 N2 172.12(18) . . ?
C1 Re1 N2 99.29(17) . . ?
C3 Re1 N2 92.83(16) . . ?
C2 Re1 N1 97.78(18) . . ?
C1 Re1 N1 172.27(17) . . ?
C3 Re1 N1 98.26(18) . . ?
N2 Re1 N1 74.43(14) . . ?
C2 Re1 S1 91.53(16) . . ?
C1 Re1 S1 94.77(15) . . ?
C3 Re1 S1 178.52(15) . . ?
N2 Re1 S1 86.10(10) . . ?
N1 Re1 S1 80.46(11) . . ?
C14 S1 Re1 110.32(16) . . ?
C8 N1 C4 118.6(4) . . ?
C8 N1 Re1 116.8(3) . . ?
C4 N1 Re1 124.1(3) . . ?
C13 N2 C9 119.0(4) . . ?
C13 N2 Re1 123.6(3) . . ?
C9 N2 Re1 117.4(3) . . ?
C15 N3 C14 115.8(5) . . ?
C17 N4 C14 116.7(4) . . ?
O1 C1 Re1 177.1(4) . . ?
O2 C2 Re1 179.5(5) . . ?
O3 C3 Re1 175.1(4) . . ?
N1 C4 C5 122.0(5) . . ?
N1 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 118.8(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N1 C8 C7 121.2(4) . . ?
N1 C8 C9 115.6(4) . . ?
C7 C8 C9 123.3(4) . . ?
N2 C9 C10 120.9(4) . . ?
N2 C9 C8 115.3(4) . . ?
C10 C9 C8 123.7(4) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N2 C13 C12 122.2(4) . . ?
N2 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N4 C14 N3 124.9(5) . . ?
N4 C14 S1 119.7(4) . . ?
N3 C14 S1 115.4(4) . . ?
N3 C15 C16 123.5(5) . . ?
N3 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 116.5(5) . . ?
C15 C16 H16 121.7 . . ?
C17 C16 H16 121.7 . . ?
N4 C17 C16 122.6(5) . . ?
N4 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
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
Re1 C2 1.914(5) . ?
Re1 C1 1.914(5) . ?
Re1 C3 1.927(5) . ?
Re1 N2 2.167(4) . ?
Re1 N1 2.182(4) . ?
Re1 S1 2.5012(13) . ?
S1 C14 1.739(5) . ?
O1 C1 1.159(6) . ?
O2 C2 1.149(6) . ?
O3 C3 1.147(6) . ?
N1 C8 1.347(6) . ?
N1 C4 1.357(6) . ?
N2 C13 1.338(6) . ?
N2 C9 1.351(6) . ?
N3 C15 1.345(7) . ?
N3 C14 1.350(6) . ?
N4 C17 1.342(7) . ?
N4 C14 1.347(6) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.343(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.468(6) . ?
C9 C10 1.382(6) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.364(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
