#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:30:31 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707005.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_7707005
loop_
_publ_author_name
'Qin, Chun-Yan'
'Zhao, Sheng-Ze'
'Wu, Hua-Yu'
'Li, Yong-Hua'
'Wang, Zi-Kun'
'Wang, Zheng'
'Wang, Shi'
_publ_section_title
;
 The dynamic interplay between intramolecular and intermolecular
 interactions in mononuclear manganese(III) SCO complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5899
_journal_page_last               5910
_journal_paper_doi               10.1039/d0dt04109b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H26 F2 Mn N4 O2, As F6'
_chemical_formula_sum            'C22 H26 As F8 Mn N4 O2'
_chemical_formula_weight         660.33
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5522(11)
_cell_length_b                   8.1697(8)
_cell_length_c                   13.4202(11)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.061
_cell_measurement_theta_min      2.242
_cell_volume                     1262.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0836
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.061
_diffrn_reflns_theta_min         2.242
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0521
_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)+(0.0677P)²+1.0499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3099
_reflns_number_total             4791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04109b2.cif
_cod_data_source_block           AsF6-298K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707004--7707019.cif.
;
_cod_original_cell_volume        1262.8(2)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        ' C22 H26 As F8 Mn N4 O2'
_cod_database_code               7707005
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.2500 0.33449(7) 0.7500 0.03054(15) Uani 1 2 d S T P . .
O1 O 0.29747(19) 0.3416(2) 0.88580(14) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.3325(2) 0.4790(3) 0.93246(19) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.3002(3) 0.5062(4) 1.0300(2) 0.0413(6) Uani 1 1 d . . . . .
H1 H 0.2525 0.4313 1.0591 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3386(3) 0.6427(4) 1.0827(2) 0.0457(7) Uani 1 1 d . . . . .
H2 H 0.3156 0.6614 1.1466 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4110(3) 0.7510(4) 1.0401(3) 0.0463(7) Uani 1 1 d . . . . .
F1 F 0.4524(2) 0.8815(3) 1.09491(18) 0.0647(6) Uani 1 1 d . . . . .
C5 C 0.4456(3) 0.7301(4) 0.9465(2) 0.0419(6) Uani 1 1 d . . . . .
H3 H 0.4957 0.8047 0.9200 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4045(2) 0.5941(3) 0.8905(2) 0.0338(5) Uani 1 1 d . . . . .
C7 C 0.4466(2) 0.5694(4) 0.7928(2) 0.0367(6) Uani 1 1 d . . . . .
H4 H 0.5117 0.6281 0.7771 0.044 Uiso 1 1 calc R U . . .
N1 N 0.4000(2) 0.4722(3) 0.72657(17) 0.0347(5) Uani 1 1 d . . . . .
C8 C 0.4604(3) 0.4491(5) 0.6347(2) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.5222 0.5292 0.6328 0.056 Uiso 1 1 calc R U . . .
H6 H 0.4061 0.4669 0.5768 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5115(3) 0.2775(5) 0.6297(3) 0.0581(10) Uani 1 1 d . . . . .
H7 H 0.5582 0.2724 0.5727 0.070 Uiso 1 1 calc R U . . .
H8 H 0.5630 0.2599 0.6892 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4249(4) 0.1399(5) 0.6210(3) 0.0583(10) Uani 1 1 d . . . . .
H9 H 0.3695 0.1603 0.5643 0.070 Uiso 1 1 calc R U . . .
H10 H 0.4651 0.0387 0.6085 0.070 Uiso 1 1 calc R U . . .
N2 N 0.3616(3) 0.1207(3) 0.7118(2) 0.0477(7) Uani 1 1 d . . . . .
H11 H 0.408(4) 0.111(5) 0.763(3) 0.065(13) Uiso 1 1 d . . . . .
C11 C 0.2871(4) -0.0260(5) 0.7066(3) 0.0664(11) Uani 1 1 d . . . . .
H12 H 0.3349 -0.1237 0.7085 0.080 Uiso 1 1 calc R U . . .
H13 H 0.2383 -0.0261 0.6445 0.080 Uiso 1 1 calc R U . . .
As1 As 0.7500 0.88131(6) 0.7500 0.04073(14) Uani 1 2 d S T P . .
F2 F 0.7500 1.0901(4) 0.7500 0.0605(8) Uani 1 2 d S T P . .
F3 F 0.6015(2) 0.8831(3) 0.7467(3) 0.0863(9) Uani 1 1 d . . . . .
F4 F 0.7500 0.6697(4) 0.7500 0.0707(10) Uani 1 2 d S T P . .
F5 F 0.7440(3) 0.8805(3) 0.62376(18) 0.0932(11) 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 0.0033 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'
As As 0.0499 2.0058 '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
_geom_angle_publ_flag
O1 Mn1 O1 176.44(13) 2_556 . ?
O1 Mn1 N1 86.92(9) 2_556 2_556 ?
O1 Mn1 N1 91.18(9) . 2_556 ?
O1 Mn1 N1 91.17(9) 2_556 . ?
O1 Mn1 N1 86.93(9) . . ?
N1 Mn1 N1 115.56(14) 2_556 . ?
O1 Mn1 N2 96.70(10) 2_556 2_556 ?
O1 Mn1 N2 86.07(10) . 2_556 ?
N1 Mn1 N2 83.58(11) 2_556 2_556 ?
N1 Mn1 N2 159.74(11) . 2_556 ?
O1 Mn1 N2 86.07(10) 2_556 . ?
O1 Mn1 N2 96.70(10) . . ?
N1 Mn1 N2 159.74(11) 2_556 . ?
N1 Mn1 N2 83.58(11) . . ?
N2 Mn1 N2 78.40(17) 2_556 . ?
C1 O1 Mn1 122.78(17) . . ?
O1 C1 C6 123.0(2) . . ?
O1 C1 C2 118.6(3) . . ?
C6 C1 C2 118.4(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H2 120.3 . . ?
C2 C3 H2 120.3 . . ?
C5 C4 F1 118.8(3) . . ?
C5 C4 C3 122.5(3) . . ?
F1 C4 C3 118.7(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H3 120.6 . . ?
C6 C5 H3 120.6 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 C7 121.4(2) . . ?
C5 C6 C7 118.2(3) . . ?
N1 C7 C6 124.3(3) . . ?
N1 C7 H4 117.8 . . ?
C6 C7 H4 117.8 . . ?
C7 N1 C8 117.4(3) . . ?
C7 N1 Mn1 122.2(2) . . ?
C8 N1 Mn1 120.20(19) . . ?
N1 C8 C9 111.4(3) . . ?
N1 C8 H5 109.4 . . ?
C9 C8 H5 109.4 . . ?
N1 C8 H6 109.4 . . ?
C9 C8 H6 109.4 . . ?
H5 C8 H6 108.0 . . ?
C10 C9 C8 115.7(3) . . ?
C10 C9 H7 108.4 . . ?
C8 C9 H7 108.4 . . ?
C10 C9 H8 108.4 . . ?
C8 C9 H8 108.4 . . ?
H7 C9 H8 107.4 . . ?
N2 C10 C9 112.7(3) . . ?
N2 C10 H9 109.1 . . ?
C9 C10 H9 109.1 . . ?
N2 C10 H10 109.1 . . ?
C9 C10 H10 109.1 . . ?
H9 C10 H10 107.8 . . ?
C11 N2 C10 111.9(3) . . ?
C11 N2 Mn1 107.3(2) . . ?
C10 N2 Mn1 115.7(2) . . ?
C11 N2 H11 107(3) . . ?
C10 N2 H11 111(3) . . ?
Mn1 N2 H11 103(3) . . ?
N2 C11 C11 109.4(3) . 2_556 ?
N2 C11 H12 109.8 . . ?
C11 C11 H12 109.8 2_556 . ?
N2 C11 H13 109.8 . . ?
C11 C11 H13 109.8 2_556 . ?
H12 C11 H13 108.3 . . ?
F5 As1 F5 179.56(19) . 2_656 ?
F5 As1 F2 90.22(9) . . ?
F5 As1 F2 90.22(9) 2_656 . ?
F5 As1 F3 90.65(18) . . ?
F5 As1 F3 89.35(18) 2_656 . ?
F2 As1 F3 89.50(9) . . ?
F5 As1 F3 89.35(18) . 2_656 ?
F5 As1 F3 90.66(18) 2_656 2_656 ?
F2 As1 F3 89.50(9) . 2_656 ?
F3 As1 F3 179.00(18) . 2_656 ?
F5 As1 F4 89.78(9) . . ?
F5 As1 F4 89.78(9) 2_656 . ?
F2 As1 F4 180.0 . . ?
F3 As1 F4 90.50(9) . . ?
F3 As1 F4 90.50(9) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8628(19) 2_556 ?
Mn1 O1 1.8628(19) . ?
Mn1 N1 2.110(2) 2_556 ?
Mn1 N1 2.110(2) . ?
Mn1 N2 2.254(3) 2_556 ?
Mn1 N2 2.254(3) . ?
O1 C1 1.333(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.375(5) . ?
C2 H1 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H2 0.9300 . ?
C4 C5 1.358(5) . ?
C4 F1 1.361(4) . ?
C5 C6 1.403(4) . ?
C5 H3 0.9300 . ?
C6 C7 1.448(4) . ?
C7 N1 1.279(4) . ?
C7 H4 0.9300 . ?
N1 C8 1.475(4) . ?
C8 C9 1.525(5) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 C10 1.503(6) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
C10 N2 1.476(5) . ?
C10 H9 0.9700 . ?
C10 H10 0.9700 . ?
N2 C11 1.474(5) . ?
N2 H11 0.84(4) . ?
C11 C11 1.498(9) 2_556 ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
As1 F5 1.690(2) . ?
As1 F5 1.690(2) 2_656 ?
As1 F2 1.706(3) . ?
As1 F3 1.713(3) . ?
As1 F3 1.713(3) 2_656 ?
As1 F4 1.729(3) . ?
