#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/26/4502659.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_4502659
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            'C24 H26 Mn N8 O2'
_chemical_formula_weight         513.47
_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                94.321(4)
_cell_angle_beta                 96.734(4)
_cell_angle_gamma                100.837(4)
_cell_formula_units_Z            1
_cell_length_a                   5.5655(3)
_cell_length_b                   9.3702(5)
_cell_length_c                   11.7543(5)
_cell_measurement_reflns_used    4977
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      71.9700
_cell_measurement_theta_min      5.8536
_cell_volume                     594.91(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5533
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         5.85
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             267
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0418
_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)+(0.0952P)²+0.1145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2125
_reflns_number_total             2129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9015004_si_001.cif
_cod_data_source_block           mntcnbip
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4502659
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
C10A C 0.4745(12) 0.6222(5) 0.2865(4) 0.0652(17) Uani 0.866(12) 1 d P
C10B C 0.720(4) 0.612(2) 0.3779(18) 0.032(7) Uiso 0.134(12) 1 d P
C11A C 0.2981(9) 0.3624(5) 0.2986(4) 0.0548(14) Uani 0.878(11) 1 d P
C11B C 0.304(4) 0.490(3) 0.265(2) 0.032(7) Uiso 0.122(11) 1 d P
C12A C 0.6968(8) 0.4759(5) 0.4054(4) 0.0500(14) Uani 0.839(11) 1 d P
C12B C 0.541(4) 0.354(2) 0.3875(18) 0.040(6) Uiso 0.161(11) 1 d P
C1 C 0.8927(4) -0.3944(2) 0.05175(19) 0.0153(4) Uani 1 1 d .
H1 H 0.8194 -0.3245 0.0868 0.018 Uiso 1 1 calc R
C2 C 1.4273(4) -0.1664(2) -0.02026(17) 0.0130(5) Uani 1 1 d .
C3 C 1.2061(4) -0.4583(2) -0.05377(19) 0.0152(4) Uani 1 1 d .
H3 H 1.3450 -0.4312 -0.0901 0.018 Uiso 1 1 calc R
C4 C 0.9965(4) -0.0030(2) 0.4368(2) 0.0187(5) Uani 1 1 d .
C5 C 1.1010(4) -0.3503(2) -0.00237(18) 0.0134(4) Uani 1 1 d .
C6 C 0.8298(8) 0.0479(5) 0.2519(3) 0.0624(13) Uani 1 1 d .
H6 H 0.7114 0.0871 0.2089 0.075 Uiso 1 1 calc R
C7 C 0.8315(7) 0.0559(5) 0.3701(3) 0.0588(12) Uani 1 1 d .
H7 H 0.7194 0.1016 0.4039 0.071 Uiso 1 1 calc R
C8 C 1.1415(7) -0.0702(4) 0.2611(2) 0.0459(9) Uani 1 1 d .
H8 H 1.2513 -0.1157 0.2251 0.055 Uiso 1 1 calc R
C9 C 1.1535(7) -0.0688(5) 0.3793(3) 0.0560(12) Uani 1 1 d .
H9 H 1.2686 -0.1126 0.4200 0.067 Uiso 1 1 calc R
N1 N 0.9853(3) -0.0116(2) 0.19613(17) 0.0177(4) Uani 1 1 d .
N3 N 1.3676(3) 0.13198(19) 0.03802(16) 0.0155(4) Uani 1 1 d .
N4 N 1.1996(3) -0.19800(19) -0.00188(16) 0.0141(4) Uani 1 1 d .
Mn1 Mn 1.0000 0.0000 0.0000 0.0111(2) Uani 1 2 d S
N2 N 0.5110(5) 0.4841(3) 0.3320(2) 0.0385(6) Uani 1 1 d .
O1 O 0.7190(6) 0.3611(4) 0.4539(3) 0.0678(8) 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 0.0181 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
C12A C10B N2 53.1(8) . .
O1 C12A C12B 54.7(10) . .
O1 C12A N2 123.6(4) . .
C12B C12A N2 68.9(10) . .
O1 C12A C10B 164.6(10) . .
C12B C12A C10B 139.9(14) . .
N2 C12A C10B 71.2(10) . .
O1 C12B C12A 62.3(10) . .
O1 C12B N2 117.9(15) . .
C12A C12B N2 55.6(8) . .
C3 C1 C5 120.7(2) 2_745 .
C3 C1 H1 119.6 2_745 .
C5 C1 H1 119.6 . .
N3 C2 N4 177.2(2) 2_855 .
C1 C3 C5 121.3(2) 2_745 .
C1 C3 H3 119.4 2_745 .
C5 C3 H3 119.4 . .
C7 C4 C9 115.7(2) . .
C7 C4 C4 121.8(3) . 2_756
C9 C4 C4 122.4(3) . 2_756
C3 C5 C1 118.0(2) . .
C3 C5 N4 122.65(19) . .
C1 C5 N4 119.35(19) . .
N1 C6 C7 124.3(3) . .
N1 C6 H6 117.8 . .
C7 C6 H6 117.8 . .
C4 C7 C6 120.3(3) . .
C4 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N1 C8 C9 124.4(3) . .
N1 C8 H8 117.8 . .
C9 C8 H8 117.8 . .
C4 C9 C8 120.3(3) . .
C4 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C8 N1 C6 114.9(2) . .
C8 N1 Mn1 122.26(17) . .
C6 N1 Mn1 122.67(18) . .
C2 N3 Mn1 152.54(16) 2_855 .
C2 N4 C5 115.09(17) . .
C2 N4 Mn1 114.33(13) . .
C5 N4 Mn1 129.90(13) . .
N3 Mn1 N3 180.00(10) 2_755 .
N3 Mn1 N1 90.34(7) 2_755 .
N3 Mn1 N1 89.66(7) . .
N3 Mn1 N1 89.66(7) 2_755 2_755
N3 Mn1 N1 90.34(7) . 2_755
N1 Mn1 N1 180.00(9) . 2_755
N3 Mn1 N4 94.96(6) 2_755 .
N3 Mn1 N4 85.04(6) . .
N1 Mn1 N4 89.20(6) . .
N1 Mn1 N4 90.80(6) 2_755 .
N3 Mn1 N4 85.04(6) 2_755 2_755
N3 Mn1 N4 94.96(6) . 2_755
N1 Mn1 N4 90.80(6) . 2_755
N1 Mn1 N4 89.20(6) 2_755 2_755
N4 Mn1 N4 180.00(7) . 2_755
C12A N2 C11B 174.0(11) . .
C12A N2 C12B 55.5(8) . .
C11B N2 C12B 121.6(13) . .
C12A N2 C11A 123.0(4) . .
C11B N2 C11A 54.2(10) . .
C12B N2 C11A 67.6(8) . .
C12A N2 C10A 122.8(4) . .
C11B N2 C10A 59.5(11) . .
C12B N2 C10A 174.3(9) . .
C11A N2 C10A 113.6(4) . .
C12A N2 C10B 55.7(8) . .
C11B N2 C10B 126.5(13) . .
C12B N2 C10B 111.1(12) . .
C11A N2 C10B 174.2(9) . .
C10A N2 C10B 67.2(8) . .
C12B O1 C12A 63.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10A N2 1.476(5) .
C10B C12A 1.33(2) .
C10B N2 1.52(2) .
C11A N2 1.474(5) .
C11B N2 1.33(2) .
C12A O1 1.274(6) .
C12A C12B 1.28(2) .
C12A N2 1.285(6) .
C12B O1 1.18(2) .
C12B N2 1.45(2) .
C1 C3 1.389(3) 2_745
C1 C5 1.397(3) .
C1 H1 0.9300 .
C2 N3 1.174(3) 2_855
C2 N4 1.294(3) .
C3 C1 1.389(3) 2_745
C3 C5 1.395(3) .
C3 H3 0.9300 .
C4 C7 1.360(4) .
C4 C9 1.371(4) .
C4 C4 1.479(5) 2_756
C5 N4 1.429(3) .
C6 N1 1.323(4) .
C6 C7 1.383(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.314(4) .
C8 C9 1.382(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
N1 Mn1 2.326(2) .
N3 C2 1.174(3) 2_855
N3 Mn1 2.1599(18) .
N4 Mn1 2.3350(18) .
Mn1 N3 2.1599(18) 2_755
Mn1 N1 2.326(2) 2_755
Mn1 N4 2.3350(18) 2_755
