#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000610.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_7000610
loop_
_publ_author_name
'Briceño, Alexander'
'Hill, Yennifer'
'González, Teresa'
'Díaz de Delgado, Graciela'
_publ_section_title
;
 Combining hydrogen bonding and metal coordination for controlling
 topochemical [2 + 2] cycloaddition from multi-component assemblies
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1602
_journal_page_last               1610
_journal_paper_doi               10.1039/b815149k
_journal_year                    2009
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C26 H24 Mn N6 O2 S2'
_chemical_formula_sum            'C26 H24 Mn N6 O2 S2'
_chemical_formula_weight         571.57
_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                89.66(3)
_cell_angle_beta                 81.52(2)
_cell_angle_gamma                70.28(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9044(16)
_cell_length_b                   10.124(3)
_cell_length_c                   10.675(4)
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9679
_cell_measurement_theta_min      1.9329
_cell_volume                     694.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and DIAMOND
(Brandenburg, 1998)
;
_computing_publication_material
;
SHELXLTL-NT V5.1 (Bruker AXS, 1998) and PLATON (Spek, 2003).
;
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       'ω '
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0519
_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)+(0.0440P)²+0.4764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2103
_reflns_number_total             2620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815149k.txt
_cod_data_source_block           shelxle-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi Scan' changed
to 'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               7000610
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
Mn1 Mn 1.0000 0.0000 1.0000 0.0456(3) Uani 1 2 d S . .
S1 S 1.63944(18) -0.19481(14) 0.69946(11) 0.0863(4) Uani 1 1 d . . .
O1 O 0.8181(4) -0.1276(3) 0.9539(2) 0.0695(8) Uani 1 1 d . . .
H2W1 H 0.7933 -0.1365 0.8794 0.083 Uiso 1 1 d R . .
H1W1 H 0.7773 -0.1752 1.0112 0.083 Uiso 1 1 d R . .
N1 N 1.2711(5) -0.1340(3) 0.8692(3) 0.0685(9) Uani 1 1 d . . .
N2 N 0.9054(4) 0.1391(3) 0.8341(3) 0.0490(7) Uani 1 1 d . . .
N3 N 0.6901(4) 0.7162(3) 0.1360(3) 0.0536(7) Uani 1 1 d . . .
C1 C 0.7972(5) 0.4064(4) 0.4179(3) 0.0562(9) Uani 1 1 d . . .
H1 H 0.8381 0.3133 0.3883 0.067 Uiso 1 1 calc R . .
C2 C 0.7813(5) 0.4300(4) 0.5384(3) 0.0547(9) Uani 1 1 d . . .
H2 H 0.7373 0.5238 0.5662 0.066 Uiso 1 1 calc R . .
C3 C 0.8247(5) 0.3259(4) 0.6374(3) 0.0498(8) Uani 1 1 d . . .
C4 C 0.7769(5) 0.3720(4) 0.7627(3) 0.0512(8) Uani 1 1 d . . .
H3 H 0.7177 0.4676 0.7842 0.061 Uiso 1 1 calc R . .
C5 C 0.8160(5) 0.2777(4) 0.8559(3) 0.0526(8) Uani 1 1 d . . .
H4 H 0.7781 0.3123 0.9398 0.063 Uiso 1 1 calc R . .
C6 C 0.9536(6) 0.0934(4) 0.7127(3) 0.0592(9) Uani 1 1 d . . .
H5 H 1.0166 -0.0026 0.6940 0.071 Uiso 1 1 calc R . .
C7 C 0.9142(6) 0.1819(4) 0.6133(3) 0.0638(10) Uani 1 1 d . . .
H6 H 0.9477 0.1449 0.5303 0.077 Uiso 1 1 calc R . .
C8 C 0.7553(5) 0.5161(4) 0.3234(3) 0.0479(8) Uani 1 1 d . . .
C9 C 0.7927(5) 0.4772(4) 0.1957(3) 0.0548(9) Uani 1 1 d . . .
H7 H 0.8400 0.3828 0.1695 0.066 Uiso 1 1 calc R . .
C10 C 0.7597(6) 0.5786(4) 0.1081(3) 0.0600(9) Uani 1 1 d . . .
H8 H 0.7879 0.5492 0.0229 0.072 Uiso 1 1 calc R . .
C11 C 0.6485(5) 0.7547(4) 0.2591(3) 0.0509(8) Uani 1 1 d . . .
H9 H 0.5974 0.8501 0.2820 0.061 Uiso 1 1 calc R . .
C12 C 0.6777(5) 0.6597(4) 0.3548(3) 0.0511(8) Uani 1 1 d . . .
H10 H 0.6455 0.6917 0.4394 0.061 Uiso 1 1 calc R . .
C13 C 1.4228(6) -0.1604(3) 0.7988(3) 0.0526(9) 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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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'
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 Mn1 O1 180.00(9) . 2_757 ?
O1 Mn1 N1 90.16(12) . . ?
O1 Mn1 N1 89.84(12) 2_757 . ?
O1 Mn1 N1 89.84(12) . 2_757 ?
O1 Mn1 N1 90.16(12) 2_757 2_757 ?
N1 Mn1 N1 180.000(1) . 2_757 ?
O1 Mn1 N2 89.37(9) . 2_757 ?
O1 Mn1 N2 90.63(9) 2_757 2_757 ?
N1 Mn1 N2 92.01(11) . 2_757 ?
N1 Mn1 N2 87.99(11) 2_757 2_757 ?
O1 Mn1 N2 90.63(9) . . ?
O1 Mn1 N2 89.37(9) 2_757 . ?
N1 Mn1 N2 87.99(11) . . ?
N1 Mn1 N2 92.01(11) 2_757 . ?
N2 Mn1 N2 180.000(1) 2_757 . ?
Mn1 O1 H2W1 122.7 . . ?
Mn1 O1 H1W1 119.3 . . ?
H2W1 O1 H1W1 118.0 . . ?
C13 N1 Mn1 156.3(3) . . ?
C6 N2 C5 116.2(3) . . ?
C6 N2 Mn1 124.3(2) . . ?
C5 N2 Mn1 119.2(2) . . ?
C10 N3 C11 116.1(3) . . ?
C2 C1 C8 125.0(4) . . ?
C2 C1 H1 117.5 . . ?
C8 C1 H1 117.5 . . ?
C1 C2 C3 127.8(4) . . ?
C1 C2 H2 116.1 . . ?
C3 C2 H2 116.1 . . ?
C4 C3 C7 116.3(3) . . ?
C4 C3 C2 119.2(3) . . ?
C7 C3 C2 124.4(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H3 119.9 . . ?
C3 C4 H3 119.9 . . ?
N2 C5 C4 124.0(3) . . ?
N2 C5 H4 118.0 . . ?
C4 C5 H4 118.0 . . ?
N2 C6 C7 123.1(3) . . ?
N2 C6 H5 118.4 . . ?
C7 C6 H5 118.4 . . ?
C6 C7 C3 120.0(3) . . ?
C6 C7 H6 120.0 . . ?
C3 C7 H6 120.0 . . ?
C9 C8 C12 116.5(3) . . ?
C9 C8 C1 119.6(3) . . ?
C12 C8 C1 123.8(3) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H7 120.2 . . ?
C8 C9 H7 120.2 . . ?
N3 C10 C9 124.7(3) . . ?
N3 C10 H8 117.7 . . ?
C9 C10 H8 117.7 . . ?
N3 C11 C12 123.4(3) . . ?
N3 C11 H9 118.3 . . ?
C12 C11 H9 118.3 . . ?
C11 C12 C8 119.6(3) . . ?
C11 C12 H10 120.2 . . ?
C8 C12 H10 120.2 . . ?
N1 C13 S1 178.8(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
Mn1 O1 2.185(2) . ?
Mn1 O1 2.185(2) 2_757 ?
Mn1 N1 2.198(3) . ?
Mn1 N1 2.198(3) 2_757 ?
Mn1 N2 2.289(3) 2_757 ?
Mn1 N2 2.289(3) . ?
S1 C13 1.633(4) . ?
O1 H2W1 0.8502 . ?
O1 H1W1 0.8501 . ?
N1 C13 1.147(4) . ?
N2 C6 1.334(4) . ?
N2 C5 1.335(4) . ?
N3 C10 1.331(4) . ?
N3 C11 1.335(4) . ?
C1 C2 1.291(5) . ?
C1 C8 1.480(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.478(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 C7 1.387(5) . ?
C4 C5 1.366(4) . ?
C4 H3 0.9300 . ?
C5 H4 0.9300 . ?
C6 C7 1.383(5) . ?
C6 H5 0.9300 . ?
C7 H6 0.9300 . ?
C8 C9 1.384(5) . ?
C8 C12 1.393(5) . ?
C9 C10 1.369(5) . ?
C9 H7 0.9300 . ?
C10 H8 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H9 0.9300 . ?
C12 H10 0.9300 . ?
