#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:30:31 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707012.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_7707012
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, Cl'
_chemical_formula_sum            'C22 H26 Cl F2 Mn N4 O2'
_chemical_formula_weight         506.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.665(3)
_cell_length_b                   16.221(6)
_cell_length_c                   17.762(5)
_cell_measurement_reflns_used    8968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.61
_cell_volume                     2208.4(13)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0618
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.615
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0333
_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)+(0.0451P)²+0.7413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1556
_reflns_number_total             1948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04109b2.cif
_cod_data_source_block           Cl-100K
_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        2208.5(13)
_cod_database_code               7707012
_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+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, 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 0.7500 0.2500 0.02849(2) 0.01869(16) Uani 1 2 d S T P . .
O1 O 0.85906(19) 0.14604(9) 0.02649(8) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.9182(3) 0.10645(14) 0.08707(12) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.9146(3) 0.01977(14) 0.08800(12) 0.0259(5) Uani 1 1 d . . . . .
H1 H 0.8704 -0.0090 0.0455 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9738(3) -0.02436(15) 0.14942(13) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.9657 -0.0828 0.1505 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0450(3) 0.01829(17) 0.20917(13) 0.0327(6) Uani 1 1 d . . . . .
F1 F 1.1071(2) -0.02627(11) 0.26874(8) 0.0509(5) Uani 1 1 d . . . . .
C5 C 1.0561(3) 0.10197(16) 0.21094(13) 0.0294(6) Uani 1 1 d . . . . .
H3 H 1.1090 0.1291 0.2525 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9880(3) 0.14785(14) 0.15019(12) 0.0231(5) Uani 1 1 d . . . . .
C7 C 1.0090(3) 0.23618(14) 0.14947(12) 0.0249(5) Uani 1 1 d . . . . .
H4 H 1.0849 0.2598 0.1859 0.030 Uiso 1 1 calc R U . . .
N1 N 0.9325(2) 0.28555(12) 0.10309(10) 0.0231(4) Uani 1 1 d . . . . .
C8 C 1.0030(3) 0.36989(15) 0.09750(13) 0.0295(5) Uani 1 1 d . . . . .
H5 H 1.0834 0.3804 0.1401 0.035 Uiso 1 1 calc R U . . .
H6 H 0.9065 0.4103 0.1004 0.035 Uiso 1 1 calc R U . . .
C9 C 1.1007(3) 0.38039(16) 0.02304(14) 0.0356(6) Uani 1 1 d . . . . .
H7 H 1.1618 0.4342 0.0237 0.043 Uiso 1 1 calc R U . . .
H8 H 1.1906 0.3368 0.0193 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9861(3) 0.37660(15) -0.04662(14) 0.0334(6) Uani 1 1 d . . . . .
H9 H 0.8917 0.4180 -0.0420 0.040 Uiso 1 1 calc R U . . .
H10 H 1.0567 0.3909 -0.0914 0.040 Uiso 1 1 calc R U . . .
N2 N 0.9077(3) 0.29388(12) -0.05755(11) 0.0254(4) Uani 1 1 d . . . . .
H11 H 0.996(3) 0.2598(16) -0.0653(13) 0.030(7) Uiso 1 1 d . . . . .
C11 C 0.8003(3) 0.29008(16) -0.12729(13) 0.0319(6) Uani 1 1 d . . . . .
H12 H 0.8766 0.2929 -0.1722 0.038 Uiso 1 1 calc R U . . .
H13 H 0.7185 0.3373 -0.1289 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 1.2500 0.2500 -0.15675(5) 0.0316(2) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Mn1 O1 177.84(9) . 2_655 ?
O1 Mn1 N1 87.73(7) . . ?
O1 Mn1 N1 93.69(7) 2_655 . ?
O1 Mn1 N1 93.69(7) . 2_655 ?
O1 Mn1 N1 87.74(7) 2_655 2_655 ?
N1 Mn1 N1 97.57(10) . 2_655 ?
O1 Mn1 N2 91.99(7) . . ?
O1 Mn1 N2 86.42(7) 2_655 . ?
N1 Mn1 N2 88.95(8) . . ?
N1 Mn1 N2 171.51(7) 2_655 . ?
O1 Mn1 N2 86.42(7) . 2_655 ?
O1 Mn1 N2 91.99(7) 2_655 2_655 ?
N1 Mn1 N2 171.51(7) . 2_655 ?
N1 Mn1 N2 88.95(8) 2_655 2_655 ?
N2 Mn1 N2 85.11(11) . 2_655 ?
C1 O1 Mn1 124.59(13) . . ?
O1 C1 C2 118.98(19) . . ?
O1 C1 C6 122.7(2) . . ?
C2 C1 C6 118.3(2) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H2 120.7 . . ?
C2 C3 H2 120.7 . . ?
C5 C4 F1 119.2(2) . . ?
C5 C4 C3 122.9(2) . . ?
F1 C4 C3 117.9(2) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 119.3(2) . . ?
C1 C6 C7 120.5(2) . . ?
N1 C7 C6 124.9(2) . . ?
N1 C7 H4 117.6 . . ?
C6 C7 H4 117.6 . . ?
C7 N1 C8 116.87(19) . . ?
C7 N1 Mn1 123.99(16) . . ?
C8 N1 Mn1 118.48(14) . . ?
N1 C8 C9 109.95(18) . . ?
N1 C8 H5 109.7 . . ?
C9 C8 H5 109.7 . . ?
N1 C8 H6 109.7 . . ?
C9 C8 H6 109.7 . . ?
H5 C8 H6 108.2 . . ?
C10 C9 C8 114.6(2) . . ?
C10 C9 H7 108.6 . . ?
C8 C9 H7 108.6 . . ?
C10 C9 H8 108.6 . . ?
C8 C9 H8 108.6 . . ?
H7 C9 H8 107.6 . . ?
N2 C10 C9 112.2(2) . . ?
N2 C10 H9 109.2 . . ?
C9 C10 H9 109.2 . . ?
N2 C10 H10 109.2 . . ?
C9 C10 H10 109.2 . . ?
H9 C10 H10 107.9 . . ?
C10 N2 C11 111.73(19) . . ?
C10 N2 Mn1 116.75(14) . . ?
C11 N2 Mn1 106.06(14) . . ?
C10 N2 H11 106.1(16) . . ?
C11 N2 H11 105.5(16) . . ?
Mn1 N2 H11 110.2(16) . . ?
N2 C11 C11 108.53(16) . 2_655 ?
N2 C11 H12 110.0 . . ?
C11 C11 H12 110.0 2_655 . ?
N2 C11 H13 110.0 . . ?
C11 C11 H13 110.0 2_655 . ?
H12 C11 H13 108.4 . . ?
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 1.8825(16) . ?
Mn1 O1 1.8825(16) 2_655 ?
Mn1 N1 2.0111(18) . ?
Mn1 N1 2.0111(18) 2_655 ?
Mn1 N2 2.074(2) . ?
Mn1 N2 2.074(2) 2_655 ?
O1 C1 1.333(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.381(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.360(4) . ?
C4 F1 1.367(3) . ?
C5 C6 1.411(3) . ?
C5 H3 0.9500 . ?
C6 C7 1.442(3) . ?
C7 N1 1.290(3) . ?
C7 H4 0.9500 . ?
N1 C8 1.474(3) . ?
C8 C9 1.529(3) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 C10 1.519(4) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
C10 N2 1.483(3) . ?
C10 H9 0.9900 . ?
C10 H10 0.9900 . ?
N2 C11 1.488(3) . ?
N2 H11 0.88(3) . ?
C11 C11 1.512(5) 2_655 ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
