#------------------------------------------------------------------------------
#$Date: 2017-07-18 05:23:39 +0300 (Tue, 18 Jul 2017) $
#$Revision: 198775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043666.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_7043666
loop_
_publ_author_name
'Wang, Shi'
'Li, Ya-Juan'
'Ju, Fei-Fei'
'Xu, Wu-Tan'
'Kagesawa, Koichi'
'Li, Yong-hua'
'Yamashita, Masahiro'
'Huang, Wei'
_publ_section_title
;
 The molecular and supramolecular aspects in mononuclear manganese(III)
 Schiff-base spin crossover complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01718A
_journal_year                    2017
_chemical_formula_sum            'C22 H28 F6 Mn N4 O2 Sb'
_chemical_formula_weight         671.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-18 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.442(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5228(12)
_cell_length_b                   8.1611(9)
_cell_length_c                   13.4565(14)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.36
_cell_volume                     1263.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10162
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+0.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2975
_reflns_number_total             3098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01718a2.cif
_cod_data_source_block           P21N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043666
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.20215(9) 0.18142(12) 0.11540(8) 0.0127(2) Uani 1 1 d . . .
C1 C 0.17230(12) 0.04463(17) 0.06612(10) 0.0113(3) Uani 1 1 d . . .
C2 C 0.20564(12) 0.02641(18) -0.03198(11) 0.0147(3) Uani 1 1 d . . .
H1 H 0.2485 0.1110 -0.0616 0.018 Uiso 1 1 calc R U .
C3 C 0.17660(13) -0.11350(19) -0.08574(11) 0.0169(3) Uani 1 1 d . . .
H2 H 0.2016 -0.1251 -0.1514 0.020 Uiso 1 1 calc R U .
C4 C 0.11118(13) -0.23818(19) -0.04522(12) 0.0179(3) Uani 1 1 d . . .
H3 H 0.0926 -0.3345 -0.0825 0.022 Uiso 1 1 calc R U .
C5 C 0.07384(13) -0.21953(18) 0.04987(12) 0.0161(3) Uani 1 1 d . . .
H4 H 0.0262 -0.3015 0.0767 0.019 Uiso 1 1 calc R U .
C6 C 0.10537(12) -0.08077(17) 0.10749(11) 0.0122(3) Uani 1 1 d . . .
C7 C 0.06013(12) -0.06274(18) 0.20532(11) 0.0132(3) Uani 1 1 d . . .
H5 H -0.0049 -0.1277 0.2204 0.016 Uiso 1 1 calc R U .
N1 N 0.10252(10) 0.03539(15) 0.27267(9) 0.0130(2) Uani 1 1 d . . .
C8 C 0.03889(13) 0.0565(2) 0.36362(11) 0.0166(3) Uani 1 1 d . . .
H6 H 0.0929 0.0405 0.4229 0.020 Uiso 1 1 calc R U .
H7 H -0.0231 -0.0274 0.3653 0.020 Uiso 1 1 calc R U .
C9 C -0.01524(13) 0.2272(2) 0.36716(12) 0.0209(3) Uani 1 1 d . . .
H8 H -0.0657 0.2431 0.3057 0.025 Uiso 1 1 calc R U .
H9 H -0.0657 0.2311 0.4241 0.025 Uiso 1 1 calc R U .
C10 C 0.06973(14) 0.3701(2) 0.37685(12) 0.0204(3) Uani 1 1 d . . .
H10 H 0.0262 0.4719 0.3893 0.024 Uiso 1 1 calc R U .
H11 H 0.1251 0.3511 0.4349 0.024 Uiso 1 1 calc R U .
N2 N 0.13570(12) 0.39183(15) 0.28645(10) 0.0168(3) Uani 1 1 d . . .
H12 H 0.088(2) 0.404(2) 0.2354(17) 0.023(5) Uiso 1 1 d . . .
C11 C 0.21028(16) 0.53928(19) 0.29246(14) 0.0237(3) Uani 1 1 d . . .
H13 H 0.2571 0.5401 0.3566 0.028 Uiso 1 1 calc R U .
H14 H 0.1612 0.6389 0.2892 0.028 Uiso 1 1 calc R U .
Mn1 Mn 0.2500 0.18166(4) 0.2500 0.00965(7) Uani 1 2 d S T P
Sb1 Sb -0.2500 -0.40332(2) 0.2500 0.01094(5) Uani 1 2 d S T P
F1 F -0.2500 -0.63268(15) 0.2500 0.0163(2) Uani 1 2 d S T P
F2 F -0.30474(9) -0.40184(11) 0.11651(7) 0.0228(2) Uani 1 1 d . . .
F3 F -0.09505(8) -0.40611(12) 0.21179(8) 0.0222(2) Uani 1 1 d . . .
F4 F -0.2500 -0.17305(16) 0.2500 0.0237(3) Uani 1 2 d S T P
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
C1 O1 Mn1 122.51(9) . .
O1 C1 C2 118.63(13) . .
O1 C1 C6 122.71(13) . .
C2 C1 C6 118.63(13) . .
C3 C2 C1 120.54(14) . .
C3 C2 H1 119.7 . .
C1 C2 H1 119.7 . .
C2 C3 C4 121.12(14) . .
C2 C3 H2 119.4 . .
C4 C3 H2 119.4 . .
C5 C4 C3 119.11(14) . .
C5 C4 H3 120.4 . .
C3 C4 H3 120.4 . .
C4 C5 C6 120.92(14) . .
C4 C5 H4 119.5 . .
C6 C5 H4 119.5 . .
C5 C6 C1 119.59(14) . .
C5 C6 C7 119.07(13) . .
C1 C6 C7 121.13(13) . .
N1 C7 C6 124.13(13) . .
N1 C7 H5 117.9 . .
C6 C7 H5 117.9 . .
C7 N1 C8 118.15(13) . .
C7 N1 Mn1 121.70(10) . .
C8 N1 Mn1 119.88(9) . .
N1 C8 C9 110.88(13) . .
N1 C8 H6 109.5 . .
C9 C8 H6 109.5 . .
N1 C8 H7 109.5 . .
C9 C8 H7 109.5 . .
H6 C8 H7 108.1 . .
C10 C9 C8 116.05(13) . .
C10 C9 H8 108.3 . .
C8 C9 H8 108.3 . .
C10 C9 H9 108.3 . .
C8 C9 H9 108.3 . .
H8 C9 H9 107.4 . .
N2 C10 C9 112.32(13) . .
N2 C10 H10 109.1 . .
C9 C10 H10 109.1 . .
N2 C10 H11 109.1 . .
C9 C10 H11 109.1 . .
H10 C10 H11 107.9 . .
C11 N2 C10 112.18(13) . .
C11 N2 Mn1 106.76(10) . .
C10 N2 Mn1 115.21(9) . .
C11 N2 H12 107.1(14) . .
C10 N2 H12 109.6(15) . .
Mn1 N2 H12 105.5(14) . .
N2 C11 C11 109.65(12) . 2
N2 C11 H13 109.7 . .
C11 C11 H13 109.7 2 .
N2 C11 H14 109.7 . .
C11 C11 H14 109.7 2 .
H13 C11 H14 108.2 . .
O1 Mn1 O1 179.88(6) . 2
O1 Mn1 N1 86.91(5) . .
O1 Mn1 N1 93.02(5) 2 .
O1 Mn1 N1 93.02(5) . 2
O1 Mn1 N1 86.91(5) 2 2
N1 Mn1 N1 111.23(7) . 2
O1 Mn1 N2 86.06(5) . 2
O1 Mn1 N2 94.03(5) 2 2
N1 Mn1 N2 162.66(5) . 2
N1 Mn1 N2 84.97(5) 2 2
O1 Mn1 N2 94.03(5) . .
O1 Mn1 N2 86.06(5) 2 .
N1 Mn1 N2 84.96(5) . .
N1 Mn1 N2 162.66(5) 2 .
N2 Mn1 N2 79.75(7) 2 .
F2 Sb1 F2 179.26(6) 2_455 .
F2 Sb1 F1 90.37(3) 2_455 .
F2 Sb1 F1 90.37(3) . .
F2 Sb1 F4 89.63(3) 2_455 .
F2 Sb1 F4 89.63(3) . .
F1 Sb1 F4 180.0 . .
F2 Sb1 F3 90.48(5) 2_455 2_455
F2 Sb1 F3 89.53(5) . 2_455
F1 Sb1 F3 89.31(3) . 2_455
F4 Sb1 F3 90.69(3) . 2_455
F2 Sb1 F3 89.53(5) 2_455 .
F2 Sb1 F3 90.48(5) . .
F1 Sb1 F3 89.31(3) . .
F4 Sb1 F3 90.69(3) . .
F3 Sb1 F3 178.62(6) 2_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3330(17) .
O1 Mn1 1.8614(10) .
C1 C2 1.405(2) .
C1 C6 1.415(2) .
C2 C3 1.382(2) .
C2 H1 0.9500 .
C3 C4 1.397(2) .
C3 H2 0.9500 .
C4 C5 1.383(2) .
C4 H3 0.9500 .
C5 C6 1.408(2) .
C5 H4 0.9500 .
C6 C7 1.452(2) .
C7 N1 1.2838(19) .
C7 H5 0.9500 .
N1 C8 1.4740(19) .
N1 Mn1 2.1139(12) .
C8 C9 1.529(2) .
C8 H6 0.9900 .
C8 H7 0.9900 .
C9 C10 1.523(2) .
C9 H8 0.9900 .
C9 H9 0.9900 .
C10 N2 1.483(2) .
C10 H10 0.9900 .
C10 H11 0.9900 .
N2 C11 1.478(2) .
N2 Mn1 2.2350(13) .
N2 H12 0.86(2) .
C11 C11 1.506(4) 2
C11 H13 0.9900 .
C11 H14 0.9900 .
Mn1 O1 1.8614(10) 2
Mn1 N1 2.1139(12) 2
Mn1 N2 2.2349(13) 2
Sb1 F2 1.8678(10) 2_455
Sb1 F2 1.8678(10) .
Sb1 F1 1.8718(12) .
Sb1 F4 1.8792(13) .
Sb1 F3 1.8876(10) 2_455
Sb1 F3 1.8876(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H12 F3 0.86(2) 2.62(2) 3.2369(16) 129.3(18) 1_565
