#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:30:31 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707019.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_7707019
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, 0.72(Br1), 0.28(Cl)'
_chemical_formula_sum            'C22 H26 Br0.72 Cl0.28 F2 Mn N4 O2'
_chemical_formula_weight         538.95
_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   geom
_audit_creation_date             2021-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                   8.0357(8)
_cell_length_b                   16.0975(15)
_cell_length_c                   17.7115(17)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.5432
_cell_measurement_theta_min      2.5306
_cell_volume                     2291.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0273
_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       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.625
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0368
_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)+(0.0441P)²+0.8938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1490
_reflns_number_total             2030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04109b2.cif
_cod_data_source_block           Br-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_database_code               7707019
_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.
;
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{Br1, Cl1}
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Cl1)
4. Others
 Sof(Cl1)=0.5*(1-FVAR(2))
 Sof(Br1)=0.5*FVAR(2)
5.a Ternary CH refined with riding coordinates:
 N2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.02865(3) 0.0375(2) Uani 1 2 d S T P . .
O1 O 0.8513(2) 0.14549(12) 0.02744(10) 0.0464(5) Uani 1 1 d . . . . .
C1 C 0.9138(3) 0.10624(17) 0.08712(15) 0.0378(6) Uani 1 1 d . . . . .
C2 C 0.9078(4) 0.02004(19) 0.08857(17) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.8605 -0.0083 0.0482 0.059 Uiso 1 1 calc R . . . .
C3 C 0.9705(4) -0.0243(2) 0.14867(19) 0.0570(9) Uani 1 1 d . . . . .
H3 H 0.9622 -0.0819 0.1501 0.068 Uiso 1 1 calc R . . . .
C4 C 1.0450(4) 0.0182(2) 0.20611(18) 0.0596(9) Uani 1 1 d . . . . .
F1 F 1.1092(3) -0.02627(15) 0.26472(12) 0.1035(9) Uani 1 1 d . . . . .
C5 C 1.0580(4) 0.1019(2) 0.20719(17) 0.0564(9) Uani 1 1 d . . . . .
H5 H 1.1114 0.1285 0.2470 0.068 Uiso 1 1 calc R . . . .
C6 C 0.9899(3) 0.14797(18) 0.14749(15) 0.0401(7) Uani 1 1 d . . . . .
C7 C 1.0140(4) 0.23642(19) 0.14558(17) 0.0480(8) Uani 1 1 d . . . . .
H7 H 1.0889 0.2591 0.1798 0.058 Uiso 1 1 calc R . . . .
N1 N 0.9404(3) 0.28614(15) 0.10053(14) 0.0438(6) Uani 1 1 d . . . . .
C8 C 1.0051(4) 0.37101(19) 0.0930(2) 0.0555(9) Uani 1 1 d . . . . .
H8A H 1.0852 0.3819 0.1327 0.067 Uiso 1 1 calc R . . . .
H8B H 0.9147 0.4106 0.0979 0.067 Uiso 1 1 calc R . . . .
C9 C 1.0876(5) 0.3813(2) 0.0166(2) 0.0662(11) Uani 1 1 d . . . . .
H9A H 1.1456 0.4341 0.0162 0.079 Uiso 1 1 calc R . . . .
H9B H 1.1707 0.3380 0.0111 0.079 Uiso 1 1 calc R . . . .
C10 C 0.9744(5) 0.37821(19) -0.0509(2) 0.0640(10) Uani 1 1 d . . . . .
H10A H 0.8855 0.4183 -0.0443 0.077 Uiso 1 1 calc R . . . .
H10B H 1.0369 0.3938 -0.0956 0.077 Uiso 1 1 calc R . . . .
N2 N 0.9016(3) 0.29521(15) -0.06248(14) 0.0476(6) Uani 1 1 d . . . . .
H2A H 0.9938 0.2560 -0.0691 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7969(4) 0.2905(2) -0.13056(18) 0.0623(10) Uani 1 1 d . . . . .
H11A H 0.8660 0.2942 -0.1753 0.075 Uiso 1 1 calc R . . . .
H11B H 0.7191 0.3366 -0.1312 0.075 Uiso 1 1 calc R . . . .
Br1 Br 1.2500 0.2500 -0.15755(3) 0.0526(2) Uani 0.722(4) 2 d S T P A 3
Cl1 Cl 1.2500 0.2500 -0.15755(3) 0.0526(2) Uani 0.278(4) 2 d S T P A 4
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'
Br Br -0.2901 2.4595 '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'
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 178.68(12) 2_655 . ?
O1 Mn1 N1 86.47(9) . . ?
O1 Mn1 N1 94.34(9) . 2_655 ?
O1 Mn1 N1 94.34(9) 2_655 . ?
O1 Mn1 N1 86.47(9) 2_655 2_655 ?
O1 Mn1 N2 86.18(9) . 2_655 ?
O1 Mn1 N2 92.83(9) . . ?
O1 Mn1 N2 86.18(9) 2_655 . ?
O1 Mn1 N2 92.83(9) 2_655 2_655 ?
N1 Mn1 N1 104.24(13) . 2_655 ?
N1 Mn1 N2 87.01(10) 2_655 2_655 ?
N1 Mn1 N2 166.99(9) 2_655 . ?
N1 Mn1 N2 87.01(10) . . ?
N1 Mn1 N2 166.99(9) . 2_655 ?
N2 Mn1 N2 82.65(14) 2_655 . ?
C1 O1 Mn1 125.66(17) . . ?
O1 C1 C2 118.4(2) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 118.7(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
F1 C4 C3 118.1(3) . . ?
C5 C4 C3 123.0(3) . . ?
C5 C4 F1 118.9(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C7 121.0(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 119.3(3) . . ?
C6 C7 H7 117.5 . . ?
N1 C7 C6 125.0(3) . . ?
N1 C7 H7 117.5 . . ?
C7 N1 Mn1 123.4(2) . . ?
C7 N1 C8 118.5(3) . . ?
C8 N1 Mn1 117.8(2) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.8(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 116.2(3) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N2 C10 C9 112.3(3) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
Mn1 N2 H2A 107.5 . . ?
C10 N2 Mn1 115.35(18) . . ?
C10 N2 H2A 107.5 . . ?
C11 N2 Mn1 105.89(18) . . ?
C11 N2 C10 112.8(3) . . ?
C11 N2 H2A 107.5 . . ?
N2 C11 C11 109.3(2) . 2_655 ?
N2 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C11 C11 H11A 109.8 2_655 . ?
C11 C11 H11B 109.8 2_655 . ?
H11A C11 H11B 108.3 . . ?
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 1.8689(19) 2_655 ?
Mn1 O1 1.8689(19) . ?
Mn1 N1 2.073(2) . ?
Mn1 N1 2.074(2) 2_655 ?
Mn1 N2 2.149(2) 2_655 ?
Mn1 N2 2.149(2) . ?
O1 C1 1.330(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.403(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(5) . ?
C4 F1 1.362(3) . ?
C4 C5 1.351(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(4) . ?
C6 C7 1.437(4) . ?
C7 H7 0.9300 . ?
C7 N1 1.276(4) . ?
N1 C8 1.468(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.504(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N2 1.473(4) . ?
N2 H2A 0.9800 . ?
N2 C11 1.472(4) . ?
C11 C11 1.507(7) 2_655 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
