#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502660.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_4502660
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Hudson, Timothy A.'
'Robson, Richard'
_publ_section_title
;
 A New Approach to DCNQI-Based Coordination Polymers via DCNQIH2
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1468
_journal_paper_doi               10.1021/cg9015004
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C26 H28 Mn N8 O2'
_chemical_formula_weight         539.50
_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                106.030(4)
_cell_angle_beta                 93.611(4)
_cell_angle_gamma                102.050(4)
_cell_formula_units_Z            1
_cell_length_a                   5.6153(3)
_cell_length_b                   9.3336(5)
_cell_length_c                   13.3398(7)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.07
_cell_measurement_theta_min      5.08
_cell_volume                     651.73(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
'Goniometer KM4/Xcalibur, detector: Sapphire3'
;
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5270
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         5.07
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             281
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0602
_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)+(0.0680P)²+1.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2381
_reflns_number_total             2450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9015004_si_002.cif
_cod_data_source_block           mndcnqbpe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'GAUSSIAN' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4502660
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
H8 H 0.301(11) 0.568(7) 0.486(5) 0.055(16) Uiso 1 1 d . . .
H13 H 0.811(11) 0.847(7) 0.504(5) 0.065(18) Uiso 1 1 d . . .
C1 C 0.5606(6) 0.1423(4) -0.0377(3) 0.0173(7) Uani 1 1 d . . .
C2 C 0.1029(6) -0.3433(4) 0.0124(3) 0.0163(7) Uani 1 1 d . . .
C3 C 0.2424(6) -0.4360(4) 0.0419(3) 0.0179(7) Uani 1 1 d . . .
H3 H 0.4060 -0.3937 0.0704 0.021 Uiso 1 1 calc R . .
C4 C -0.1424(6) -0.4102(4) -0.0296(3) 0.0181(7) Uani 1 1 d . . .
H4 H -0.2397 -0.3509 -0.0497 0.022 Uiso 1 1 calc R . .
C5 C 0.3376(7) 0.1542(5) 0.2284(3) 0.0309(9) Uani 1 1 d . . .
H5 H 0.4244 0.0811 0.2001 0.037 Uiso 1 1 calc R . .
C6 C 0.4308(7) 0.2584(5) 0.3255(3) 0.0340(9) Uani 1 1 d . . .
H6 H 0.5741 0.2531 0.3617 0.041 Uiso 1 1 calc R . .
C7 C 0.3084(7) 0.3717(4) 0.3688(3) 0.0268(8) Uani 1 1 d . . .
C8 C 0.3985(8) 0.4927(5) 0.4689(3) 0.0298(8) Uani 1 1 d . . .
C9 C 0.0896(7) 0.3667(5) 0.3124(3) 0.0299(9) Uani 1 1 d . . .
H9 H -0.0020 0.4376 0.3391 0.036 Uiso 1 1 calc R . .
C10 C 0.0078(7) 0.2568(5) 0.2170(3) 0.0268(8) Uani 1 1 d . . .
H10 H -0.1408 0.2554 0.1813 0.032 Uiso 1 1 calc R . .
N1 N 0.3449(5) 0.0963(3) -0.0510(2) 0.0177(6) Uani 1 1 d . . .
N2 N 0.2011(5) -0.1851(3) 0.0238(2) 0.0162(6) Uani 1 1 d . . .
N3 N 0.1297(5) 0.1520(3) 0.1725(2) 0.0208(6) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.0000 0.0000 0.0123(2) Uani 1 2 d S . .
C11 C 0.9306(14) 0.7421(9) 0.2579(5) 0.0743(19) Uani 1 1 d . A .
H11A H 0.9625 0.8168 0.2203 0.111 Uiso 1 1 calc R . .
H11B H 0.8163 0.6514 0.2143 0.111 Uiso 1 1 calc R . .
H11C H 1.0813 0.7167 0.2763 0.111 Uiso 1 1 calc R . .
C12A C 0.679(7) 0.920(3) 0.338(2) 0.035(11) Uani 0.21(5) 1 d P A 1
H12A H 0.6260 0.8997 0.2648 0.053 Uiso 0.21(5) 1 calc PR A 1
H12B H 0.7790 1.0222 0.3660 0.053 Uiso 0.21(5) 1 calc PR A 1
H12C H 0.5375 0.9095 0.3751 0.053 Uiso 0.21(5) 1 calc PR A 1
C12B C 0.597(5) 0.842(6) 0.3408(13) 0.152(13) Uani 0.79(5) 1 d P A 2
H12D H 0.5542 0.8358 0.2686 0.228 Uiso 0.79(5) 1 calc PR A 2
H12E H 0.6078 0.9448 0.3844 0.228 Uiso 0.79(5) 1 calc PR A 2
H12F H 0.4738 0.7718 0.3614 0.228 Uiso 0.79(5) 1 calc PR A 2
C13 C 0.9222(12) 0.8048(7) 0.4457(5) 0.0547(14) Uani 1 1 d D A .
N4 N 0.8279(8) 0.8046(6) 0.3527(4) 0.0549(12) Uani 1 1 d . . .
O1A O 1.114(4) 0.772(3) 0.4672(12) 0.091(5) Uani 0.79(5) 1 d PD . .
O1B O 1.048(5) 0.716(3) 0.454(3) 0.039(8) Uani 0.21(5) 1 d PD A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
N1 C1 N2 176.8(3) . 2_655
C3 C2 C4 117.9(3) . .
C3 C2 N2 122.6(3) . .
C4 C2 N2 119.5(3) . .
C4 C3 C2 121.4(3) 2_545 .
C4 C3 H3 119.3 2_545 .
C2 C3 H3 119.3 . .
C3 C4 C2 120.7(3) 2_545 .
C3 C4 H4 119.6 2_545 .
C2 C4 H4 119.6 . .
N3 C5 C6 123.9(4) . .
N3 C5 H5 118.0 . .
C6 C5 H5 118.0 . .
C5 C6 C7 119.4(4) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C9 C7 C6 116.6(4) . .
C9 C7 C8 119.6(4) . .
C6 C7 C8 123.8(4) . .
C8 C8 C7 125.2(5) 2_666 .
C8 C8 H8 120(4) 2_666 .
C7 C8 H8 115(4) . .
C10 C9 C7 120.0(4) . .
C10 C9 H9 120.0 . .
C7 C9 H9 120.0 . .
N3 C10 C9 123.8(4) . .
N3 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
C1 N1 Mn1 151.6(3) . .
C1 N2 C2 115.1(3) 2_655 .
C1 N2 Mn1 115.0(2) 2_655 .
C2 N2 Mn1 129.4(2) . .
C10 N3 C5 116.1(3) . .
C10 N3 Mn1 119.5(2) . .
C5 N3 Mn1 124.0(2) . .
N1 Mn1 N1 180.00(17) 2 .
N1 Mn1 N3 88.37(10) 2 .
N1 Mn1 N3 91.63(10) . .
N1 Mn1 N3 91.63(10) 2 2
N1 Mn1 N3 88.37(10) . 2
N3 Mn1 N3 180.00(9) . 2
N1 Mn1 N2 95.74(10) 2 .
N1 Mn1 N2 84.26(10) . .
N3 Mn1 N2 91.84(10) . .
N3 Mn1 N2 88.16(10) 2 .
N1 Mn1 N2 84.26(10) 2 2
N1 Mn1 N2 95.74(10) . 2
N3 Mn1 N2 88.16(10) . 2
N3 Mn1 N2 91.84(10) 2 2
N2 Mn1 N2 180.00(17) . 2
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12A H12A 109.5 . .
N4 C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
N4 C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
N4 C12B H12D 109.5 . .
N4 C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
N4 C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
O1B C13 O1A 26.0(14) . .
O1B C13 N4 120.8(18) . .
O1A C13 N4 127.2(8) . .
O1B C13 H13 123(4) . .
O1A C13 H13 123(4) . .
N4 C13 H13 110(4) . .
C13 N4 C12B 119.9(9) . .
C13 N4 C11 121.7(5) . .
C12B N4 C11 117.6(8) . .
C13 N4 C12A 122.7(12) . .
C12B N4 C12A 30.3(18) . .
C11 N4 C12A 111.5(11) . .
O1B O1A C13 76.8(9) . .
O1A O1B C13 77.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.181(4) .
C1 N2 1.300(4) 2_655
C2 C3 1.396(5) .
C2 C4 1.397(5) .
C2 N2 1.426(4) .
C3 C4 1.388(5) 2_545
C3 H3 0.9300 .
C4 C3 1.388(5) 2_545
C4 H4 0.9300 .
C5 N3 1.338(5) .
C5 C6 1.380(6) .
C5 H5 0.9300 .
C6 C7 1.393(6) .
C6 H6 0.9300 .
C7 C9 1.385(6) .
C7 C8 1.468(5) .
C8 C8 1.328(8) 2_666
C8 H8 0.96(6) .
C9 C10 1.375(6) .
C9 H9 0.9300 .
C10 N3 1.337(5) .
C10 H10 0.9300 .
N1 Mn1 2.191(3) .
N2 C1 1.300(4) 2_655
N2 Mn1 2.331(3) .
N3 Mn1 2.322(3) .
Mn1 N1 2.191(3) 2
Mn1 N3 2.322(3) 2
Mn1 N2 2.331(3) 2
C11 N4 1.448(7) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12A N4 1.54(3) .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C12B N4 1.422(15) .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C13 O1B 1.213(10) .
C13 O1A 1.216(9) .
C13 N4 1.318(8) .
C13 H13 1.07(6) .
O1A O1B 0.55(3) .
