#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:35:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347271.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_4347271
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 Cr0.33 Mn N4 O2.5'
_chemical_formula_weight         236.43
_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                   13.5576(5)
_cell_length_b                   13.5576(5)
_cell_length_c                   8.0994(3)
_cell_measurement_reflns_used    5627
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.01
_cell_volume                     1289.29(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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8913
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0541
_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)+(0.0919P)²+3.4392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                1607
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02956_si_004.cif
_cod_data_source_block           L2_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_cell_volume        1289.28(8)
_cod_original_sg_symbol_H-M      P6(3)
_cod_original_formula_sum        'C5 H8 Cr0.33 Mn N4 O2.50'
_cod_database_code               4347271
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
Cr1 Cr 0.3333 0.6667 0.9238(2) 0.0173(3) Uani 1 3 d S
Mn1 Mn 0.29573(8) 0.33190(9) 0.54415(16) 0.0352(3) Uani 1 1 d .
O2 O 0.2262(5) 0.1767(4) 0.4071(8) 0.0514(14) Uani 1 1 d .
C5 C 0.5308(5) 0.3203(4) 0.5606(10) 0.0294(13) Uani 1 1 d .
C4 C 0.3530(6) 0.5546(6) 0.7730(10) 0.0363(16) Uani 1 1 d .
O1 O 0.2397(6) 0.0544(5) 0.2452(8) 0.0564(16) Uani 1 1 d .
C1 C 0.2614(7) 0.1546(7) 0.2805(10) 0.0393(16) Uani 1 1 d .
N1 N 0.3401(8) 0.2066(7) 0.0000(9) 0.0547(18) Uani 1 1 d .
H1A H 0.4041 0.2545 -0.0551 0.066 Uiso 1 1 calc R
H1B H 0.2797 0.1966 -0.0593 0.066 Uiso 1 1 calc R
C2 C 0.3396(6) 0.2525(6) 0.1647(9) 0.0376(15) Uani 1 1 d .
H1 H 0.4170 0.2844 0.2086 0.045 Uiso 1 1 calc R
N2 N 0.3627(6) 0.4235(5) 0.3045(9) 0.0442(15) Uani 1 1 d .
H2A H 0.3468 0.4803 0.2977 0.053 Uiso 1 1 calc R
H2B H 0.4390 0.4549 0.3033 0.053 Uiso 1 1 calc R
C3 C 0.3148(8) 0.3490(7) 0.1589(12) 0.0462(19) Uani 1 1 d .
H2 H 0.3473 0.3933 0.0592 0.055 Uiso 1 1 calc R
H3 H 0.2330 0.3184 0.1555 0.055 Uiso 1 1 calc R
N4 N 0.4513(5) 0.3188(5) 0.6109(9) 0.0427(16) Uani 1 1 d .
N3 N 0.3634(6) 0.4933(6) 0.6896(10) 0.0513(19) Uani 1 1 d .
O3 O 0.3333 0.6667 0.403(4) 0.005(8) Uani 0.19(2) 3 d SPU
O5 O 0.0000 0.0000 0.033(5) 0.095(13) Uani 0.88(7) 3 d SP
O4 O 0.0000 0.0000 0.395(5) 0.028(12) Uani 0.33(6) 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'
Cr Cr 0.3209 0.6236 '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 Cr1 C4 88.7(3) 4_565 3_665
C4 Cr1 C4 88.7(3) 4_565 .
C4 Cr1 C4 88.7(3) 3_665 .
C4 Cr1 C5 90.2(3) 4_565 6_565
C4 Cr1 C5 86.7(3) 3_665 6_565
C4 Cr1 C5 175.3(3) . 6_565
C4 Cr1 C5 86.7(3) 4_565 5
C4 Cr1 C5 175.3(3) 3_665 5
C4 Cr1 C5 90.2(3) . 5
C5 Cr1 C5 94.2(3) 6_565 5
C4 Cr1 C5 175.3(3) 4_565 2_665
C4 Cr1 C5 90.2(3) 3_665 2_665
C4 Cr1 C5 86.7(3) . 2_665
C5 Cr1 C5 94.2(3) 6_565 2_665
C5 Cr1 C5 94.2(3) 5 2_665
O2 Mn1 O1 89.1(2) . 5
O2 Mn1 N2 87.3(2) . .
O1 Mn1 N2 162.8(3) 5 .
O2 Mn1 N3 178.3(3) . .
O1 Mn1 N3 89.8(3) 5 .
N2 Mn1 N3 93.4(3) . .
O2 Mn1 N4 91.0(2) . .
O1 Mn1 N4 100.3(2) 5 .
N2 Mn1 N4 96.6(3) . .
N3 Mn1 N4 90.5(3) . .
O2 Mn1 N1 90.3(3) . 5
O1 Mn1 N1 74.8(3) 5 5
N2 Mn1 N1 88.3(3) . 5
N3 Mn1 N1 88.2(3) . 5
N4 Mn1 N1 175.0(3) . 5
C1 O2 Mn1 129.7(5) . .
N4 C5 Cr1 168.1(8) . 2_664
N3 C4 Cr1 179.5(7) . .
C1 O1 Mn1 117.3(5) . 6_554
O2 C1 O1 122.5(8) . .
O2 C1 C2 118.8(6) . .
O1 C1 C2 118.6(7) . .
C2 N1 Mn1 106.1(5) . 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 C3 112.9(7) . .
N1 C2 C1 109.5(6) . .
C3 C2 C1 114.4(6) . .
N1 C2 H1 106.5 . .
C3 C2 H1 106.5 . .
C1 C2 H1 106.5 . .
C3 N2 Mn1 113.3(5) . .
C3 N2 H2A 108.9 . .
Mn1 N2 H2A 108.9 . .
C3 N2 H2B 108.9 . .
Mn1 N2 H2B 108.9 . .
H2A N2 H2B 107.7 . .
N2 C3 C2 110.8(7) . .
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 145.0(7) . .
C4 N3 Mn1 152.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C4 2.068(7) 4_565
Cr1 C4 2.068(7) 3_665
Cr1 C4 2.068(7) .
Cr1 C5 2.080(7) 6_565
Cr1 C5 2.080(7) 5
Cr1 C5 2.080(7) 2_665
Mn1 O2 2.136(5) .
Mn1 O1 2.141(6) 5
Mn1 N2 2.237(8) .
Mn1 N3 2.239(6) .
Mn1 N4 2.269(7) .
Mn1 N1 2.285(7) 5
O2 C1 1.231(10) .
C5 N4 1.143(9) .
C5 Cr1 2.080(7) 2_664
C4 N3 1.132(10) .
O1 C1 1.269(9) .
O1 Mn1 2.141(6) 6_554
C1 C2 1.536(11) .
N1 C2 1.474(10) .
N1 Mn1 2.285(7) 6_554
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C2 C3 1.506(10) .
C2 H1 0.9800 .
N2 C3 1.476(12) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
C3 H2 0.9700 .
C3 H3 0.9700 .
O5 O4 1.12(3) 2_554
O4 O5 1.12(3) 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 -165.7(8) 5
N2 Mn1 O2 C1 31.2(7) .
N3 Mn1 O2 C1 146(10) .
N4 Mn1 O2 C1 -65.3(8) .
N1 Mn1 O2 C1 119.5(8) 5
C4 Cr1 C4 N3 22(100) 4_565
C4 Cr1 C4 N3 -66(100) 3_665
C5 Cr1 C4 N3 -54(100) 6_565
C5 Cr1 C4 N3 109(100) 5
C5 Cr1 C4 N3 -157(100) 2_665
Mn1 O2 C1 O1 153.2(7) .
Mn1 O2 C1 C2 -23.7(11) .
Mn1 O1 C1 O2 -169.2(6) 6_554
Mn1 O1 C1 C2 7.7(10) 6_554
Mn1 N1 C2 C3 -165.4(5) 6_554
Mn1 N1 C2 C1 -36.7(7) 6_554
O2 C1 C2 N1 -161.1(7) .
O1 C1 C2 N1 21.9(10) .
O2 C1 C2 C3 -33.2(10) .
O1 C1 C2 C3 149.8(8) .
O2 Mn1 N2 C3 12.0(5) .
O1 Mn1 N2 C3 -66.1(10) 5
N3 Mn1 N2 C3 -166.4(5) .
N4 Mn1 N2 C3 102.7(5) .
N1 Mn1 N2 C3 -78.3(6) 5
Mn1 N2 C3 C2 -58.8(8) .
N1 C2 C3 N2 -155.1(7) .
C1 C2 C3 N2 78.8(9) .
Cr1 C5 N4 Mn1 9(3) 2_664
O2 Mn1 N4 C5 65.9(9) .
O1 Mn1 N4 C5 155.2(9) 5
N2 Mn1 N4 C5 -21.4(9) .
N3 Mn1 N4 C5 -114.9(9) .
N1 Mn1 N4 C5 170(3) 5
Cr1 C4 N3 Mn1 -69(100) .
O2 Mn1 N3 C4 4(12) .
O1 Mn1 N3 C4 -43.8(17) 5
N2 Mn1 N3 C4 119.3(17) .
N4 Mn1 N3 C4 -144.1(17) .
N1 Mn1 N3 C4 31.0(17) 5
