#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:36:40 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347280.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_4347280
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 H8 Mn1.33 N4 O2.5'
_chemical_formula_weight         237.41
_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                   13.4873(12)
_cell_length_b                   13.4873(12)
_cell_length_c                   8.0256(8)
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      3.02
_cell_volume                     1264.3(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.949
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0257
_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)+(0.0279P)²+0.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                1617
_reflns_number_total             1785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02956_si_003.cif
_cod_data_source_block           L1-FI_dehydrated_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_original_formula_sum        'C5 H8 Mn1.33 N4 O2.50'
_cod_database_code               4347280
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 0.92447(8) 0.01534(14) Uani 1 3 d S
Mn1 Mn 0.30158(3) 0.33859(3) 0.54474(6) 0.02162(11) Uani 1 1 d .
O2 O 0.22616(17) 0.18084(15) 0.4037(3) 0.0328(5) Uani 1 1 d .
C5 C 0.53366(19) 0.32224(17) 0.5486(4) 0.0197(5) Uani 1 1 d .
C4 C 0.3534(2) 0.5597(2) 0.7786(3) 0.0212(6) Uani 1 1 d .
O1 O 0.24023(17) 0.05707(16) 0.2422(2) 0.0319(5) Uani 1 1 d .
C1 C 0.2644(2) 0.1578(2) 0.2773(3) 0.0215(6) Uani 1 1 d .
N1 N 0.3482(2) 0.2099(2) -0.0018(3) 0.0278(5) Uani 1 1 d .
H1A H 0.4135 0.2582 -0.0553 0.033 Uiso 1 1 calc R
H1B H 0.2885 0.2002 -0.0640 0.033 Uiso 1 1 calc R
C2 C 0.3450(2) 0.2551(2) 0.1631(3) 0.0202(5) Uani 1 1 d .
H1 H 0.4219 0.2866 0.2104 0.024 Uiso 1 1 calc R
N2 N 0.36661(19) 0.42887(18) 0.3012(3) 0.0263(5) Uani 1 1 d .
H2A H 0.3491 0.4849 0.2937 0.032 Uiso 1 1 calc R
H2B H 0.4434 0.4620 0.3001 0.032 Uiso 1 1 calc R
C3 C 0.3204(3) 0.3543(2) 0.1535(4) 0.0296(7) Uani 1 1 d .
H2 H 0.3549 0.3987 0.0536 0.035 Uiso 1 1 calc R
H3 H 0.2384 0.3240 0.1471 0.035 Uiso 1 1 calc R
N4 N 0.4544(2) 0.3206(2) 0.6039(3) 0.0296(6) Uani 1 1 d .
N3 N 0.3667(2) 0.4992(2) 0.6929(3) 0.0332(6) Uani 1 1 d .
O3 O 0.3333 0.6667 0.3967(18) 0.157(7) Uani 0.71(2) 3 d SP
O5 O 0.0000 0.0000 0.036(3) 0.158(9) Uani 0.96(3) 3 d SP
O4 O 0.0000 0.0000 0.3663(10) 0.034(3) Uani 0.78(3) 3 d SP
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 88.57(11) . 4_565
C4 Mn2 C4 88.57(11) . 3_665
C4 Mn2 C4 88.57(11) 4_565 3_665
C4 Mn2 C5 172.86(12) . 6_565
C4 Mn2 C5 89.53(11) 4_565 6_565
C4 Mn2 C5 84.50(10) 3_665 6_565
C4 Mn2 C5 89.53(11) . 5
C4 Mn2 C5 84.50(10) 4_565 5
C4 Mn2 C5 172.86(12) 3_665 5
C5 Mn2 C5 97.14(12) 6_565 5
C4 Mn2 C5 84.50(10) . 2_665
C4 Mn2 C5 172.86(12) 4_565 2_665
C4 Mn2 C5 89.53(11) 3_665 2_665
C5 Mn2 C5 97.14(12) 6_565 2_665
C5 Mn2 C5 97.14(12) 5 2_665
O2 Mn1 O1 86.59(8) . 5
O2 Mn1 N3 175.89(9) . .
O1 Mn1 N3 90.95(9) 5 .
O2 Mn1 N2 86.66(8) . .
O1 Mn1 N2 160.02(8) 5 .
N3 Mn1 N2 94.60(9) . .
O2 Mn1 N4 90.57(9) . .
O1 Mn1 N4 102.39(8) 5 .
N3 Mn1 N4 93.17(9) . .
N2 Mn1 N4 96.46(8) . .
O2 Mn1 N1 88.73(8) . 5
O1 Mn1 N1 73.75(8) 5 5
N3 Mn1 N1 87.43(9) . 5
N2 Mn1 N1 87.32(8) . 5
N4 Mn1 N1 176.11(9) . 5
C1 O2 Mn1 128.46(17) . .
N4 C5 Mn2 172.1(3) . 2_664
N3 C4 Mn2 178.8(3) . .
C1 O1 Mn1 116.96(17) . 6_554
O2 C1 O1 122.3(2) . .
O2 C1 C2 118.8(2) . .
O1 C1 C2 118.8(2) . .
C2 N1 Mn1 106.03(15) . 6_554
C2 N1 H1A 110.5 . .
Mn1 N1 H1A 110.5 6_554 .
C2 N1 H1B 110.5 . .
Mn1 N1 H1B 110.5 6_554 .
H1A N1 H1B 108.7 . .
N1 C2 C1 110.0(2) . .
N1 C2 C3 112.4(2) . .
C1 C2 C3 114.1(2) . .
N1 C2 H1 106.6 . .
C1 C2 H1 106.6 . .
C3 C2 H1 106.6 . .
C3 N2 Mn1 114.42(16) . .
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 110.7(2) . .
N2 C3 H2 109.5 . .
C2 C3 H2 109.5 . .
N2 C3 H3 109.5 . .
C2 C3 H3 109.5 . .
H2 C3 H3 108.1 . .
C5 N4 Mn1 144.5(2) . .
C4 N3 Mn1 152.2(2) . .
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(3) .
Mn2 C4 1.980(3) 4_565
Mn2 C4 1.980(3) 3_665
Mn2 C5 1.991(3) 6_565
Mn2 C5 1.991(3) 5
Mn2 C5 1.991(3) 2_665
Mn1 O2 2.1629(18) .
Mn1 O1 2.169(2) 5
Mn1 N3 2.231(2) .
Mn1 N2 2.237(2) .
Mn1 N4 2.243(2) .
Mn1 N1 2.300(2) 5
O2 C1 1.246(3) .
C5 N4 1.147(3) .
C5 Mn2 1.991(3) 2_664
C4 N3 1.147(3) .
O1 C1 1.260(3) .
O1 Mn1 2.1687(19) 6_554
C1 C2 1.522(4) .
N1 C2 1.466(3) .
N1 Mn1 2.300(2) 6_554
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C2 C3 1.533(3) .
C2 H1 0.9800 .
N2 C3 1.476(4) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
C3 H2 0.9700 .
C3 H3 0.9700 .
O5 O4 1.36(2) 2_554
O4 O5 1.36(2) 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 -163.5(2) 5
N3 Mn1 O2 C1 143.3(13) .
N2 Mn1 O2 C1 35.3(2) .
N4 Mn1 O2 C1 -61.2(2) .
N1 Mn1 O2 C1 122.7(2) 5
C4 Mn2 C4 N3 105(12) 4_565
C4 Mn2 C4 N3 17(12) 3_665
C5 Mn2 C4 N3 31(13) 6_565
C5 Mn2 C4 N3 -170(100) 5
C5 Mn2 C4 N3 -73(12) 2_665
Mn1 O2 C1 O1 152.2(2) .
Mn1 O2 C1 C2 -26.5(3) .
Mn1 O1 C1 O2 -168.9(2) 6_554
Mn1 O1 C1 C2 9.8(3) 6_554
Mn1 N1 C2 C1 -37.2(2) 6_554
Mn1 N1 C2 C3 -165.55(18) 6_554
O2 C1 C2 N1 -160.4(2) .
O1 C1 C2 N1 20.9(3) .
O2 C1 C2 C3 -32.9(3) .
O1 C1 C2 C3 148.3(3) .
O2 Mn1 N2 C3 9.19(18) .
O1 Mn1 N2 C3 -61.2(3) 5
N3 Mn1 N2 C3 -166.89(18) .
N4 Mn1 N2 C3 99.38(18) .
N1 Mn1 N2 C3 -79.69(18) 5
Mn1 N2 C3 C2 -56.7(3) .
N1 C2 C3 N2 -154.9(2) .
C1 C2 C3 N2 78.9(3) .
Mn2 C5 N4 Mn1 10.0(18) 2_664
O2 Mn1 N4 C5 68.2(3) .
O1 Mn1 N4 C5 154.9(3) 5
N3 Mn1 N4 C5 -113.5(3) .
N2 Mn1 N4 C5 -18.5(3) .
N1 Mn1 N4 C5 147.7(12) 5
Mn2 C4 N3 Mn1 -151(12) .
O2 Mn1 N3 C4 11.0(17) .
O1 Mn1 N3 C4 -42.0(5) 5
N2 Mn1 N3 C4 118.7(5) .
N4 Mn1 N3 C4 -144.5(5) .
N1 Mn1 N3 C4 31.6(5) 5
