#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017410.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_7017410
loop_
_publ_author_name
'Kutasi, Anna M.'
'Turner, David R.'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Complexes of a hexa-nitrile dianion with neutral, chelating co-ligands:
 Self-assembly, structure and magnetism.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12358
_journal_page_last               12367
_journal_paper_doi               10.1039/c1dt11369k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C25 H14 Mn N8 O2'
_chemical_formula_sum            'C25 H14 Mn N8 O2'
_chemical_formula_weight         513.38
_chemical_name_common            (Mn(phen)(HCTMCP)(MeOH)(H2O))
_chemical_name_systematic
;
[Mn(phen)(HCTMCP)(MeOH)(H2O)]
;
_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                 99.4790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6839(3)
_cell_length_b                   16.3826(6)
_cell_length_c                   18.9623(9)
_cell_measurement_reflns_used    31515
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.50
_cell_volume                     2354.42(17)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and 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  0.1681
_diffrn_reflns_av_sigmaI/netI    0.1964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31515
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2069
_refine_ls_R_factor_gt           0.0641
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                2417
_reflns_number_total             5377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11369k.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7017410
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
Mn1 Mn 0.35656(6) 0.29687(3) 0.32612(3) 0.02394(18) Uani 1 1 d .
O1 O 0.1199(3) 0.33643(18) 0.36364(16) 0.0344(7) Uani 1 1 d D
O2 O 0.5931(3) 0.25558(16) 0.28470(14) 0.0318(7) Uani 1 1 d D
N10 N 0.4644(3) 0.42538(17) 0.32801(16) 0.0244(7) Uani 1 1 d .
N20 N 0.5146(3) 0.31330(18) 0.43505(15) 0.0235(7) Uani 1 1 d .
N112 N 0.2968(4) 0.16881(19) 0.34655(15) 0.0268(8) Uani 1 1 d .
N114 N 0.0041(4) -0.0163(2) 0.20923(18) 0.0408(9) Uani 1 1 d .
N122 N -0.2154(4) -0.19311(19) 0.28372(17) 0.0304(8) Uani 1 1 d .
N124 N -0.0588(4) -0.2628(2) 0.50965(18) 0.0366(9) Uani 1 1 d .
N132 N 0.4489(4) 0.0960(2) 0.57726(16) 0.0334(8) Uani 1 1 d .
N134 N 0.2263(4) -0.1360(2) 0.63246(17) 0.0378(9) Uani 1 1 d .
C2 C 0.6992(5) 0.3016(3) 0.2440(2) 0.0496(12) Uani 1 1 d .
H2A H 0.6211 0.3299 0.2056 0.056(13) Uiso 1 1 d R
H2B H 0.7779 0.2650 0.2231 0.071(15) Uiso 1 1 d R
H2C H 0.7696 0.3418 0.2746 0.15(3) Uiso 1 1 d R
C10 C 0.4378(4) 0.4809(2) 0.2764(2) 0.0291(9) Uani 1 1 d .
H10 H 0.3653 0.4667 0.2326 0.023(10) Uiso 1 1 d R
C11 C 0.5110(5) 0.5587(2) 0.2828(2) 0.0340(10) Uani 1 1 d .
H11 H 0.4877 0.5966 0.2445 0.040(11) Uiso 1 1 d R
C12 C 0.6176(5) 0.5799(2) 0.3454(2) 0.0346(10) Uani 1 1 d .
H12 H 0.6695 0.6326 0.3509 0.056(13) Uiso 1 1 d R
C13 C 0.6496(4) 0.5235(2) 0.4014(2) 0.0262(9) Uani 1 1 d .
C14 C 0.7537(4) 0.5421(3) 0.4689(2) 0.0377(11) Uani 1 1 d .
H14 H 0.8070 0.5943 0.4764 0.040(11) Uiso 1 1 d R
C15 C 0.7770(4) 0.4867(3) 0.5224(2) 0.0361(11) Uani 1 1 d .
H15 H 0.8475 0.5003 0.5669 0.044(11) Uiso 1 1 d R
C16 C 0.6979(4) 0.4079(2) 0.5133(2) 0.0275(9) Uani 1 1 d .
C17 C 0.7144(4) 0.3490(3) 0.5675(2) 0.0348(10) Uani 1 1 d .
H17 H 0.7843 0.3602 0.6126 0.040(11) Uiso 1 1 d R
C18 C 0.6309(4) 0.2757(3) 0.5556(2) 0.0351(11) Uani 1 1 d .
H18 H 0.6392 0.2359 0.5925 0.040(11) Uiso 1 1 d R
C19 C 0.5335(4) 0.2604(2) 0.4885(2) 0.0293(9) Uani 1 1 d .
H19 H 0.4766 0.2089 0.4805 0.031(10) Uiso 1 1 d R
C20 C 0.5953(4) 0.3872(2) 0.44761(19) 0.0229(9) Uani 1 1 d .
C21 C 0.5692(4) 0.4472(2) 0.39075(19) 0.0211(9) Uani 1 1 d .
C101 C 0.1408(4) -0.0239(2) 0.39360(19) 0.0196(9) Uani 1 1 d .
C102 C 0.0751(4) -0.0951(2) 0.41790(18) 0.0209(9) Uani 1 1 d .
C103 C 0.1807(4) -0.0443(2) 0.46546(19) 0.0195(9) Uani 1 1 d .
C110 C 0.1507(4) 0.0282(2) 0.33509(19) 0.0203(8) Uani 1 1 d .
C111 C 0.2317(4) 0.1052(2) 0.34330(18) 0.0231(9) Uani 1 1 d .
C113 C 0.0693(4) 0.0043(2) 0.2655(2) 0.0276(10) Uani 1 1 d .
C120 C -0.0291(4) -0.1658(2) 0.40605(18) 0.0202(8) Uani 1 1 d .
C121 C -0.1316(4) -0.1812(2) 0.3386(2) 0.0254(9) Uani 1 1 d .
C123 C -0.0472(4) -0.2186(2) 0.4634(2) 0.0256(9) Uani 1 1 d .
C130 C 0.2593(4) -0.0301(2) 0.53588(19) 0.0208(9) Uani 1 1 d .
C131 C 0.3634(4) 0.0395(2) 0.55756(19) 0.0239(9) Uani 1 1 d .
C133 C 0.2413(4) -0.0880(2) 0.5889(2) 0.0247(9) Uani 1 1 d .
H1O H 0.075(6) 0.314(3) 0.3980(19) 0.11(2) Uiso 1 1 d D
H2O H 0.037(4) 0.371(2) 0.348(2) 0.065(15) Uiso 1 1 d D
H3O H 0.656(4) 0.2214(18) 0.3127(17) 0.049(13) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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
O1 Mn1 N122 88.79(11) . 2
O1 Mn1 N112 90.97(11) . .
N122 Mn1 N112 98.87(11) 2 .
O1 Mn1 O2 178.26(11) . .
N122 Mn1 O2 89.56(10) 2 .
N112 Mn1 O2 88.74(10) . .
O1 Mn1 N20 91.04(10) . .
N122 Mn1 N20 168.29(11) 2 .
N112 Mn1 N20 92.84(11) . .
O2 Mn1 N20 90.69(10) . .
O1 Mn1 N10 92.38(10) . .
N122 Mn1 N10 93.91(11) 2 .
N112 Mn1 N10 166.85(10) . .
O2 Mn1 N10 88.28(10) . .
N20 Mn1 N10 74.40(11) . .
C2 O2 Mn1 127.6(2) . .
C10 N10 C21 117.3(3) . .
C10 N10 Mn1 128.0(2) . .
C21 N10 Mn1 114.7(2) . .
C19 N20 C20 117.3(3) . .
C19 N20 Mn1 127.1(2) . .
C20 N20 Mn1 115.5(2) . .
C111 N112 Mn1 162.8(3) . .
C121 N122 Mn1 172.7(3) . 2_545
N10 C10 C11 123.6(4) . .
C12 C11 C10 118.9(4) . .
C11 C12 C13 119.7(4) . .
C21 C13 C12 117.6(3) . .
C21 C13 C14 119.4(4) . .
C12 C13 C14 122.9(4) . .
C15 C14 C13 121.1(4) . .
C14 C15 C16 121.0(4) . .
C17 C16 C20 117.0(4) . .
C17 C16 C15 123.4(4) . .
C20 C16 C15 119.6(4) . .
C18 C17 C16 120.2(4) . .
C17 C18 C19 118.6(4) . .
N20 C19 C18 123.9(4) . .
N20 C20 C16 122.9(3) . .
N20 C20 C21 118.0(3) . .
C16 C20 C21 119.1(3) . .
N10 C21 C13 122.9(3) . .
N10 C21 C20 117.3(3) . .
C13 C21 C20 119.8(3) . .
C102 C101 C103 60.2(2) . .
C102 C101 C110 147.5(3) . .
C103 C101 C110 152.4(3) . .
C101 C102 C103 60.2(2) . .
C101 C102 C120 150.9(3) . .
C103 C102 C120 148.8(3) . .
C102 C103 C101 59.6(2) . .
C102 C103 C130 147.1(3) . .
C101 C103 C130 153.3(3) . .
C111 C110 C101 122.4(3) . .
C111 C110 C113 118.0(3) . .
C101 C110 C113 119.5(3) . .
N112 C111 C110 176.7(4) . .
N114 C113 C110 179.0(4) . .
C102 C120 C121 120.8(3) . .
C102 C120 C123 120.5(3) . .
C121 C120 C123 118.4(3) . .
N122 C121 C120 179.4(4) . .
N124 C123 C120 178.3(4) . .
C103 C130 C133 119.7(3) . .
C103 C130 C131 123.3(3) . .
C133 C130 C131 117.0(3) . .
N132 C131 C130 178.2(4) . .
N134 C133 C130 179.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.158(3) .
Mn1 N122 2.190(3) 2
Mn1 N112 2.196(3) .
Mn1 O2 2.202(2) .
Mn1 N20 2.233(3) .
Mn1 N10 2.261(3) .
O2 C2 1.428(4) .
N10 C10 1.327(4) .
N10 C21 1.370(4) .
N20 C19 1.323(4) .
N20 C20 1.364(4) .
N112 C111 1.153(4) .
N114 C113 1.151(4) .
N122 C121 1.147(4) .
N122 Mn1 2.190(3) 2_545
N124 C123 1.153(4) .
N132 C131 1.161(4) .
N134 C133 1.160(4) .
C10 C11 1.390(5) .
C11 C12 1.371(5) .
C12 C13 1.398(5) .
C13 C21 1.394(5) .
C13 C14 1.425(5) .
C14 C15 1.352(5) .
C15 C16 1.424(5) .
C16 C17 1.400(5) .
C16 C20 1.402(4) .
C17 C18 1.363(5) .
C18 C19 1.389(5) .
C20 C21 1.448(5) .
C101 C102 1.380(4) .
C101 C103 1.387(5) .
C101 C110 1.412(5) .
C102 C103 1.387(4) .
C102 C120 1.404(4) .
C103 C130 1.391(4) .
C110 C111 1.405(5) .
C110 C113 1.420(5) .
C120 C121 1.410(5) .
C120 C123 1.414(5) .
C130 C133 1.405(5) .
C130 C131 1.415(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H2O N114 0.861(18) 2.14(3) 2.865(4) 141(3) 2
O1 H1O N124 0.863(19) 1.97(2) 2.796(5) 161(5) 3_556
O2 H3O N134 0.865(18) 1.88(2) 2.741(4) 172(3) 3_656
