#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:35:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347262.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_4347262
loop_
_publ_author_name
'Li, Li'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Progressive Transformation between Two Magnetic Ground States for One
 Crystal Structure of a Chiral Molecular Magnet.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3047
_journal_page_last               3057
_journal_paper_doi               10.1021/acs.inorgchem.5b02956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C5 H9 Mn1.33 N4 O3'
_chemical_formula_weight         246.41
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.5324(5)
_cell_length_b                   13.5324(5)
_cell_length_c                   8.0668(3)
_cell_measurement_reflns_used    7324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      3.01
_cell_volume                     1279.33(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9369
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0225
_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)+(0.0313P)²+0.1546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                1777
_reflns_number_total             1877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02956_si_002.cif
_cod_data_source_block           L1-IM1_293K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               4347262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, 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
Mn2 Mn 0.3333 0.6667 0.92101(7) 0.01475(12) Uani 1 3 d S
Mn1 Mn 0.30192(2) 0.33787(3) 0.54561(5) 0.02282(10) Uani 1 1 d .
O2 O 0.23044(14) 0.18111(13) 0.4071(2) 0.0343(4) Uani 1 1 d .
C5 C 0.53512(16) 0.32276(15) 0.5484(3) 0.0217(4) Uani 1 1 d .
C4 C 0.35411(17) 0.56029(18) 0.7761(3) 0.0212(4) Uani 1 1 d .
O1 O 0.24610(15) 0.05757(14) 0.2474(2) 0.0315(4) Uani 1 1 d .
C1 C 0.26810(18) 0.15782(19) 0.2813(3) 0.0237(5) Uani 1 1 d .
N1 N 0.34619(19) 0.20801(18) 0.0006(2) 0.0299(4) Uani 1 1 d .
H1A H 0.4102 0.2559 -0.0550 0.036 Uiso 1 1 calc R
H1B H 0.2856 0.1978 -0.0591 0.036 Uiso 1 1 calc R
C2 C 0.34579(18) 0.25444(19) 0.1639(3) 0.0215(4) Uani 1 1 d .
H1 H 0.4234 0.2870 0.2077 0.026 Uiso 1 1 calc R
N2 N 0.36601(17) 0.42703(16) 0.3025(3) 0.0284(4) Uani 1 1 d .
H2A H 0.3484 0.4828 0.2947 0.034 Uiso 1 1 calc R
H2B H 0.4426 0.4602 0.3009 0.034 Uiso 1 1 calc R
C3 C 0.3195(2) 0.3521(2) 0.1562(4) 0.0322(6) Uani 1 1 d .
H2 H 0.3526 0.3964 0.0563 0.039 Uiso 1 1 calc R
H3 H 0.2376 0.3208 0.1515 0.039 Uiso 1 1 calc R
N4 N 0.45641(17) 0.32135(17) 0.6052(3) 0.0304(5) Uani 1 1 d .
N3 N 0.36851(18) 0.50053(18) 0.6897(3) 0.0344(5) Uani 1 1 d .
O3 O 0.3333 0.6667 0.4039(12) 0.179(4) Uani 1 3 d S
O5 O 0.0000 0.0000 0.090(5) 0.350(10) Uani 1 3 d S
O4 O 0.0000 0.0000 0.3673(3) 0.0169(5) Uani 1 3 d S
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
C4 Mn2 C4 88.72(9) . 3_665
C4 Mn2 C4 88.72(9) . 4_565
C4 Mn2 C4 88.72(9) 3_665 4_565
C4 Mn2 C5 173.52(10) . 6_565
C4 Mn2 C5 84.85(9) 3_665 6_565
C4 Mn2 C5 90.38(9) 4_565 6_565
C4 Mn2 C5 90.38(9) . 5
C4 Mn2 C5 173.52(10) 3_665 5
C4 Mn2 C5 84.85(9) 4_565 5
C5 Mn2 C5 95.93(10) 6_565 5
C4 Mn2 C5 84.85(9) . 2_665
C4 Mn2 C5 90.38(9) 3_665 2_665
C4 Mn2 C5 173.52(10) 4_565 2_665
C5 Mn2 C5 95.93(10) 6_565 2_665
C5 Mn2 C5 95.93(10) 5 2_665
O2 Mn1 O1 89.11(7) . 5
O2 Mn1 N2 86.48(7) . .
O1 Mn1 N2 160.97(7) 5 .
O2 Mn1 N3 177.38(7) . .
O1 Mn1 N3 89.71(8) 5 .
N2 Mn1 N3 93.90(8) . .
O2 Mn1 N4 89.72(7) . .
O1 Mn1 N4 102.09(7) 5 .
N2 Mn1 N4 96.40(7) . .
N3 Mn1 N4 92.82(8) . .
O2 Mn1 N1 89.83(7) . 5
O1 Mn1 N1 73.86(7) 5 5
N2 Mn1 N1 87.61(7) . 5
N3 Mn1 N1 87.59(8) . 5
N4 Mn1 N1 175.93(8) . 5
C1 O2 Mn1 129.32(15) . .
N4 C5 Mn2 172.0(2) . 2_664
N3 C4 Mn2 178.3(2) . .
C1 O1 Mn1 117.81(14) . 6_554
O2 C1 O1 122.8(2) . .
O2 C1 C2 118.82(19) . .
O1 C1 C2 118.41(18) . .
C2 N1 Mn1 106.49(13) . 6_554
C2 N1 H1A 110.4 . .
Mn1 N1 H1A 110.4 6_554 .
C2 N1 H1B 110.4 . .
Mn1 N1 H1B 110.4 6_554 .
H1A N1 H1B 108.6 . .
N1 C2 C1 109.86(17) . .
N1 C2 C3 112.8(2) . .
C1 C2 C3 113.94(18) . .
N1 C2 H1 106.6 . .
C1 C2 H1 106.6 . .
C3 C2 H1 106.6 . .
C3 N2 Mn1 114.39(15) . .
C3 N2 H2A 108.7 . .
Mn1 N2 H2A 108.7 . .
C3 N2 H2B 108.7 . .
Mn1 N2 H2B 108.7 . .
H2A N2 H2B 107.6 . .
N2 C3 C2 111.0(2) . .
N2 C3 H2 109.4 . .
C2 C3 H2 109.4 . .
N2 C3 H3 109.4 . .
C2 C3 H3 109.4 . .
H2 C3 H3 108.0 . .
C5 N4 Mn1 143.8(2) . .
C4 N3 Mn1 150.97(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 C4 1.980(2) .
Mn2 C4 1.980(2) 3_665
Mn2 C4 1.980(2) 4_565
Mn2 C5 1.997(2) 6_565
Mn2 C5 1.997(2) 5
Mn2 C5 1.997(2) 2_665
Mn1 O2 2.1521(16) .
Mn1 O1 2.1542(17) 5
Mn1 N2 2.238(2) .
Mn1 N3 2.242(2) .
Mn1 N4 2.263(2) .
Mn1 N1 2.303(2) 5
O2 C1 1.245(3) .
C5 N4 1.151(3) .
C5 Mn2 1.997(2) 2_664
C4 N3 1.156(3) .
O1 C1 1.265(3) .
O1 Mn1 2.1543(17) 6_554
C1 C2 1.529(3) .
N1 C2 1.461(3) .
N1 Mn1 2.303(2) 6_554
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C2 C3 1.531(3) .
C2 H1 0.9800 .
N2 C3 1.476(3) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
C3 H2 0.9700 .
C3 H3 0.9700 .
O5 O4 1.80(4) 2_554
O4 O5 1.80(4) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Mn1 O2 C1 -164.0(2) 5
N2 Mn1 O2 C1 34.5(2) .
N3 Mn1 O2 C1 132.7(18) .
N4 Mn1 O2 C1 -61.9(2) .
N1 Mn1 O2 C1 122.1(2) 5
C4 Mn2 C4 N3 12(7) 3_665
C4 Mn2 C4 N3 101(7) 4_565
C5 Mn2 C4 N3 19(7) 6_565
C5 Mn2 C4 N3 -174(100) 5
C5 Mn2 C4 N3 -78(7) 2_665
Mn1 O2 C1 O1 152.15(18) .
Mn1 O2 C1 C2 -26.8(3) .
Mn1 O1 C1 O2 -171.03(17) 6_554
Mn1 O1 C1 C2 8.0(3) 6_554
Mn1 N1 C2 C1 -36.62(19) 6_554
Mn1 N1 C2 C3 -164.90(16) 6_554
O2 C1 C2 N1 -159.2(2) .
O1 C1 C2 N1 21.7(3) .
O2 C1 C2 C3 -31.6(3) .
O1 C1 C2 C3 149.4(2) .
O2 Mn1 N2 C3 10.43(15) .
O1 Mn1 N2 C3 -66.5(3) 5
N3 Mn1 N2 C3 -166.97(16) .
N4 Mn1 N2 C3 99.75(16) .
N1 Mn1 N2 C3 -79.55(16) 5
Mn1 N2 C3 C2 -57.8(2) .
N1 C2 C3 N2 -155.9(2) .
C1 C2 C3 N2 78.0(3) .
Mn2 C5 N4 Mn1 10.6(15) 2_664
O2 Mn1 N4 C5 67.1(3) .
O1 Mn1 N4 C5 156.1(3) 5
N2 Mn1 N4 C5 -19.4(3) .
N3 Mn1 N4 C5 -113.6(3) .
N1 Mn1 N4 C5 150.7(10) 5
Mn2 C4 N3 Mn1 -149(7) .
O2 Mn1 N3 C4 23(2) .
O1 Mn1 N3 C4 -40.6(4) 5
N2 Mn1 N3 C4 120.7(4) .
N4 Mn1 N3 C4 -142.7(4) .
N1 Mn1 N3 C4 33.3(4) 5
