#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:36:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009414.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_7009414
loop_
_publ_author_name
'Barandika, M. Gotzone'
'Hernández-Pino, Margarita L.'
'Urtiaga, M. Karmele'
'Cortés, Roberto'
'Lezama, Luis'
'Arriortua, M. Isabel'
'Rojo, Teófilo'
_publ_section_title
;
 Solvent control in the synthesis of [Mn(NCS)2(bpe)2(H2O)2] and
 [Mn(NCS)2(bpe)1.5(CH3OH)]n
 (bpe = 1,2-bis(4-pyridyl)ethene): structural analysis
 and magnetic properties
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1469
_journal_paper_doi               10.1039/b000808g
_journal_year                    2000
_chemical_formula_sum            'C26 H24 Mn N6 O2 S2'
_chemical_formula_weight         571.57
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.432(4)
_cell_length_b                   12.851(5)
_cell_length_c                   21.164(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2817.0(17)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'Xtal 3.2 (Hall, Flack & Stewart, 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8593
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.650
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1180
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         1.186
_refine_ls_shift/esd_mean        0.161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+0.3049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1403
_refine_ls_wR_factor_obs         0.1144
_reflns_number_observed          5892
_reflns_number_total             8184
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000808g.txt
_cod_data_source_block           mnmar
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7009414
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.10474(2) 0.06797(2) 0.202246(11) 0.04182(9) Uani 1 d . .
O1 O -0.02897(13) -0.00693(13) 0.26222(7) 0.0572(4) Uani 1 d . .
O2 O -0.0061(2) 0.20570(14) 0.22647(8) 0.0660(4) Uani 1 d . .
N5 N 0.2115(2) 0.1760(2) 0.15094(9) 0.0635(4) Uani 1 d . .
C25 C 0.2528(2) 0.2458(2) 0.12620(8) 0.0494(4) Uani 1 d . .
S1 S 0.30936(7) 0.34439(7) 0.09056(4) 0.0931(3) Uani 1 d . .
N6 N 0.1953(2) -0.08130(15) 0.19089(9) 0.0595(4) Uani 1 d . .
C26 C 0.1922(2) -0.1678(2) 0.17677(9) 0.0481(4) Uani 1 d . .
S2 S 0.18594(8) -0.29055(5) 0.15788(4) 0.0899(2) Uani 1 d . .
N1 N 0.24424(14) 0.09452(12) 0.29202(7) 0.0450(3) Uani 1 d . .
C1 C 0.2090(2) 0.12530(15) 0.34768(9) 0.0469(4) Uani 1 d . .
C2 C 0.2946(2) 0.13644(15) 0.40201(9) 0.0473(4) Uani 1 d . .
C3 C 0.4248(2) 0.11612(14) 0.40007(8) 0.0438(4) Uani 1 d . .
C4 C 0.4621(2) 0.0851(2) 0.34188(9) 0.0512(4) Uani 1 d . .
C5 C 0.3701(2) 0.0751(2) 0.29009(9) 0.0513(4) Uani 1 d . .
C6 C 0.5141(2) 0.1277(2) 0.45866(9) 0.0501(4) Uani 1 d . .
C7 C 0.6389(2) 0.1076(2) 0.46488(8) 0.0481(4) Uani 1 d . .
C8 C 0.7742(2) 0.1446(2) 0.63622(9) 0.0523(4) Uani 1 d . .
C9 C 0.6849(2) 0.1403(2) 0.58283(9) 0.0485(4) Uani 1 d . .
C10 C 0.7262(2) 0.11789(14) 0.52372(8) 0.0448(4) Uani 1 d . .
C11 C 0.8573(2) 0.1023(2) 0.52307(10) 0.0563(5) Uani 1 d . .
C12 C 0.9393(2) 0.1093(2) 0.57879(11) 0.0611(5) Uani 1 d . .
N2 N 0.9001(2) 0.12956(15) 0.63504(8) 0.0569(4) Uani 1 d . .
N3 N -0.0355(2) 0.03334(14) 0.11334(7) 0.0506(4) Uani 1 d . .
C13 C -0.0643(2) 0.1054(2) 0.06833(10) 0.0576(5) Uani 1 d . .
C14 C -0.1584(2) 0.0927(2) 0.01752(9) 0.0566(5) Uani 1 d . .
C15 C -0.2289(2) 0.00027(15) 0.01139(8) 0.0468(4) Uani 1 d . .
C16 C -0.1950(2) -0.0757(2) 0.05663(10) 0.0558(5) Uani 1 d . .
C17 C -0.1003(2) -0.0566(2) 0.10637(10) 0.0560(5) Uani 1 d . .
C18 C -0.3359(2) -0.0181(2) -0.03872(8) 0.0506(4) Uani 1 d . .
C19 C -0.3895(2) 0.0527(2) -0.07863(9) 0.0488(4) Uani 1 d . .
C20 C -0.6451(2) 0.1022(2) -0.21349(11) 0.0625(5) Uani 1 d . .
C21 C -0.5402(2) 0.1168(2) -0.16803(10) 0.0553(5) Uani 1 d . .
C22 C -0.4972(2) 0.0351(2) -0.12840(8) 0.0461(4) Uani 1 d . .
C23 C -0.5608(2) -0.0593(2) -0.13847(11) 0.0585(5) Uani 1 d . .
C24 C -0.6647(2) -0.0666(2) -0.18490(12) 0.0652(6) Uani 1 d . .
N4 N -0.7088(2) 0.0125(2) -0.22167(9) 0.0627(5) Uani 1 d . .
H1 H 0.1183(25) 0.1383(19) 0.3471(12) 0.069(2) Uiso 1 d . .
H2 H 0.2643(24) 0.1580(20) 0.4386(13) 0.069(2) Uiso 1 d . .
H4 H 0.5470(26) 0.0693(19) 0.3364(12) 0.069(2) Uiso 1 d . .
H5 H 0.3927(24) 0.0523(20) 0.2515(13) 0.069(2) Uiso 1 d . .
H6 H 0.4796(24) 0.1548(20) 0.4965(13) 0.069(2) Uiso 1 d . .
H7 H 0.6750(25) 0.0826(19) 0.4265(13) 0.069(2) Uiso 1 d . .
H8 H 0.7454(24) 0.1566(20) 0.6772(12) 0.069(2) Uiso 1 d . .
H9 H 0.5984(26) 0.1527(20) 0.5892(12) 0.069(2) Uiso 1 d . .
H11 H 0.8933(24) 0.0857(19) 0.4822(13) 0.069(2) Uiso 1 d . .
H12 H 1.0343(25) 0.0971(20) 0.5759(12) 0.069(2) Uiso 1 d . .
H13 H -0.0165(24) 0.1761(20) 0.0731(12) 0.069(2) Uiso 1 d . .
H14 H -0.1704(23) 0.1452(20) -0.0136(13) 0.069(2) Uiso 1 d . .
H16 H -0.2395(25) -0.1371(21) 0.0576(12) 0.069(2) Uiso 1 d . .
H17 H -0.0811(24) -0.1117(19) 0.1374(13) 0.069(2) Uiso 1 d . .
H18 H -0.3789(25) -0.0883(21) -0.0382(12) 0.069(2) Uiso 1 d . .
H19 H -0.3557(26) 0.1237(20) -0.0751(13) 0.069(2) Uiso 1 d . .
H20 H -0.6749(24) 0.1571(21) -0.2391(13) 0.069(2) Uiso 1 d . .
H21 H -0.4968(24) 0.1841(20) -0.1632(12) 0.069(2) Uiso 1 d . .
H23 H -0.5385(25) -0.1141(21) -0.1158(12) 0.069(2) Uiso 1 d . .
H24 H -0.7132(25) -0.1282(20) -0.1892(12) 0.069(2) Uiso 1 d . .
H1W H -0.1030(28) -0.0081(20) 0.2578(13) 0.069(2) Uiso 1 d . .
H2W H -0.0045(27) -0.0480(22) 0.2876(13) 0.069(2) Uiso 1 d . .
H3W H -0.0198(26) 0.2572(22) 0.2083(13) 0.069(2) Uiso 1 d . .
H4W H -0.0555(26) 0.2052(22) 0.2494(14) 0.069(2) Uiso 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'
S S 0.1246 0.1234 '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'
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
N5 Mn1 N6 104.85(8) . . ?
N5 Mn1 O2 85.25(8) . . ?
N6 Mn1 O2 169.74(7) . . ?
N5 Mn1 O1 165.54(7) . . ?
N6 Mn1 O1 89.52(7) . . ?
O2 Mn1 O1 80.33(7) . . ?
N5 Mn1 N1 90.38(7) . . ?
N6 Mn1 N1 88.94(6) . . ?
O2 Mn1 N1 89.22(6) . . ?
O1 Mn1 N1 88.31(6) . . ?
N5 Mn1 N3 91.67(7) . . ?
N6 Mn1 N3 88.91(7) . . ?
O2 Mn1 N3 92.62(7) . . ?
O1 Mn1 N3 90.12(6) . . ?
N1 Mn1 N3 177.35(6) . . ?
C25 N5 Mn1 168.1(2) . . ?
N5 C25 S1 179.3(2) . . ?
C26 N6 Mn1 152.4(2) . . ?
N6 C26 S2 178.9(2) . . ?
C1 N1 C5 117.09(15) . . ?
C1 N1 Mn1 124.39(12) . . ?
C5 N1 Mn1 118.49(12) . . ?
N1 C1 C2 123.3(2) . . ?
C1 C2 C3 119.7(2) . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 C6 118.7(2) . . ?
C4 C3 C6 124.1(2) . . ?
C5 C4 C3 119.3(2) . . ?
N1 C5 C4 123.5(2) . . ?
C7 C6 C3 125.8(2) . . ?
C6 C7 C10 125.2(2) . . ?
N2 C8 C9 123.4(2) . . ?
C8 C9 C10 119.5(2) . . ?
C11 C10 C9 116.6(2) . . ?
C11 C10 C7 119.7(2) . . ?
C9 C10 C7 123.7(2) . . ?
C12 C11 C10 119.8(2) . . ?
N2 C12 C11 123.7(2) . . ?
C12 N2 C8 117.0(2) . . ?
C13 N3 C17 116.9(2) . . ?
C13 N3 Mn1 121.29(13) . . ?
C17 N3 Mn1 121.61(12) . . ?
N3 C13 C14 123.6(2) . . ?
C13 C14 C15 119.5(2) . . ?
C16 C15 C14 116.6(2) . . ?
C16 C15 C18 119.8(2) . . ?
C14 C15 C18 123.6(2) . . ?
C17 C16 C15 120.3(2) . . ?
N3 C17 C16 123.0(2) . . ?
C19 C18 C15 125.5(2) . . ?
C18 C19 C22 125.8(2) . . ?
N4 C20 C21 123.4(2) . . ?
C20 C21 C22 119.4(2) . . ?
C21 C22 C23 117.1(2) . . ?
C21 C22 C19 118.9(2) . . ?
C23 C22 C19 124.0(2) . . ?
C24 C23 C22 119.4(2) . . ?
N4 C24 C23 123.6(2) . . ?
C24 N4 C20 117.0(2) . . ?
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 N5 2.153(2) . ?
Mn1 N6 2.164(2) . ?
Mn1 O2 2.208(2) . ?
Mn1 O1 2.215(2) . ?
Mn1 N1 2.277(2) . ?
Mn1 N3 2.285(2) . ?
N5 C25 1.148(3) . ?
C25 S1 1.621(2) . ?
N6 C26 1.151(3) . ?
C26 S2 1.627(2) . ?
N1 C1 1.335(2) . ?
N1 C5 1.342(2) . ?
C1 C2 1.376(2) . ?
C2 C3 1.389(3) . ?
C3 C4 1.393(3) . ?
C3 C6 1.467(2) . ?
C4 C5 1.374(2) . ?
C6 C7 1.318(3) . ?
C7 C10 1.458(2) . ?
C8 N2 1.332(3) . ?
C8 C9 1.377(2) . ?
C9 C10 1.401(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.375(3) . ?
C12 N2 1.330(3) . ?
N3 C13 1.336(3) . ?
N3 C17 1.339(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.383(3) . ?
C15 C18 1.464(2) . ?
C16 C17 1.377(3) . ?
C18 C19 1.320(3) . ?
C19 C22 1.463(2) . ?
C20 N4 1.332(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.377(3) . ?
C24 N4 1.329(3) . ?
