#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:53:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046772.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_7046772
loop_
_publ_author_name
'Vignesh, Kuduva R.'
'Langley, Stuart K.'
'Gartshore, Christopher J.'
'Borilović, Ivana'
'Forsyth, Craig M.'
'Rajaraman, Gopalan'
'Murray, Keith S.'
_publ_section_title
;
 Rationalizing the sign and magnitude of the magnetic coupling and
 anisotropy in dinuclear manganese(iii) complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11820
_journal_page_last               11833
_journal_paper_doi               10.1039/c8dt01410h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H26 Mn2 N10 O5'
_chemical_formula_sum            'C34 H26 Mn2 N10 O5'
_chemical_formula_weight         764.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxvb
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.585(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2539(10)
_cell_length_b                   25.9567(17)
_cell_length_c                   9.5595(5)
_cell_measurement_reflns_used    8923
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.51
_cell_volume                     3951.0(4)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13310
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         1.500
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0589
_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)+(0.0891P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2491
_reflns_number_total             4488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01410h2.cif
_cod_data_source_block           Compound12
_cod_depositor_comments
'Adding full bibliography for 7046766--7046777.cif.'
_cod_database_code               7046772
_shelx_shelxl_version_number     2016/6
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Mn1 Mn 0.07156(4) 0.31307(2) 0.16107(6) 0.0361(2) Uani 1 1 d . . .
O1 O 0.11819(16) 0.36339(10) 0.3342(3) 0.0395(6) Uani 1 1 d . . .
O2 O -0.00326(16) 0.37254(10) 0.0743(2) 0.0392(6) Uani 1 1 d . . .
O3 O 0.000000 0.27991(14) 0.250000 0.0434(9) Uani 1 2 d S T P
N4 N 0.1725(2) 0.26280(12) 0.2451(3) 0.0419(8) Uani 1 1 d . . .
N5 N 0.1686(2) 0.33985(12) 0.0681(3) 0.0375(8) Uani 1 1 d . . .
N6 N 0.0349(2) 0.26715(14) -0.0265(3) 0.0457(9) Uani 1 1 d . . .
C7 C 0.0770(3) 0.38440(14) 0.4158(4) 0.0351(9) Uani 1 1 d . . .
C8 C 0.1991(3) 0.44075(16) 0.5072(4) 0.0453(10) Uani 1 1 d . . .
H8 H 0.230069 0.421332 0.451229 0.054 Uiso 1 1 calc R U .
C10 C 0.2459(3) 0.27165(15) 0.2034(4) 0.0411(10) Uani 1 1 d . . .
C11 C 0.2435(3) 0.31597(15) 0.1047(4) 0.0393(9) Uani 1 1 d . . .
C12 C 0.0732(3) 0.45563(17) 0.5917(4) 0.0488(11) Uani 1 1 d . . .
H12 H 0.017215 0.446178 0.595147 0.059 Uiso 1 1 calc R U .
C13 C 0.1169(2) 0.42752(15) 0.5084(4) 0.0368(9) Uani 1 1 d . . .
C14 C 0.1611(3) 0.37885(16) -0.0235(4) 0.0465(11) Uani 1 1 d . . .
H14 H 0.108536 0.395970 -0.048993 0.056 Uiso 1 1 calc R U .
C16 C 0.2271(3) 0.39524(18) -0.0827(4) 0.0542(12) Uani 1 1 d . . .
H16 H 0.220065 0.422653 -0.149862 0.065 Uiso 1 1 calc R U .
N17 N 0.0054(3) 0.22600(18) -0.0271(4) 0.0616(10) Uani 1 1 d . . .
C18 C 0.2366(3) 0.48187(17) 0.5866(4) 0.0567(12) Uani 1 1 d . . .
H18 H 0.293129 0.490827 0.585638 0.068 Uiso 1 1 calc R U .
C19 C 0.3163(3) 0.24172(18) 0.2505(4) 0.0545(12) Uani 1 1 d . . .
H19 H 0.367310 0.248443 0.219574 0.065 Uiso 1 1 calc R U .
C20 C 0.1908(3) 0.50996(18) 0.6677(4) 0.0607(13) Uani 1 1 d . . .
H20 H 0.216127 0.538424 0.722418 0.073 Uiso 1 1 calc R U .
C21 C 0.1684(3) 0.22386(16) 0.3346(4) 0.0525(12) Uani 1 1 d . . .
H21 H 0.116814 0.216874 0.363108 0.063 Uiso 1 1 calc R U .
N23 N -0.0224(3) 0.18387(19) -0.0282(6) 0.0901(16) Uani 1 1 d . . .
C24 C 0.2378(4) 0.19339(19) 0.3870(5) 0.0675(15) Uani 1 1 d . . .
H24 H 0.233976 0.166641 0.453234 0.081 Uiso 1 1 calc R U .
C25 C 0.3021(3) 0.37155(18) -0.0432(5) 0.0594(13) Uani 1 1 d . . .
H25 H 0.348925 0.382881 -0.080514 0.071 Uiso 1 1 calc R U .
C26 C 0.3108(3) 0.2018(2) 0.3437(5) 0.0662(14) Uani 1 1 d . . .
H26 H 0.358040 0.180352 0.377201 0.079 Uiso 1 1 calc R U .
C2 C 0.3105(3) 0.33130(18) 0.0504(5) 0.0573(12) Uani 1 1 d . . .
H2 H 0.362864 0.314109 0.077261 0.069 Uiso 1 1 calc R U .
C3 C 0.1094(3) 0.49710(17) 0.6697(4) 0.0559(12) Uani 1 1 d . . .
H3 H 0.078126 0.516735 0.724809 0.067 Uiso 1 1 calc R U .
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'
Mn Mn 0.3368 0.7283 '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'
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
O3 Mn1 O2 99.55(11) . .
O3 Mn1 N5 169.51(13) . .
O2 Mn1 N5 90.84(11) . .
O3 Mn1 N4 92.92(12) . .
O2 Mn1 N4 166.63(12) . .
N5 Mn1 N4 76.85(12) . .
O3 Mn1 O1 95.14(10) . .
O2 Mn1 O1 86.66(10) . .
N5 Mn1 O1 86.84(11) . .
N4 Mn1 O1 87.46(11) . .
O3 Mn1 N6 91.84(12) . .
O2 Mn1 N6 92.17(12) . .
N5 Mn1 N6 86.30(12) . .
N4 Mn1 N6 92.22(13) . .
O1 Mn1 N6 173.02(12) . .
O3 Mn1 Mn1 28.70(10) . 2
O2 Mn1 Mn1 76.95(7) . 2
N5 Mn1 Mn1 159.71(8) . 2
N4 Mn1 Mn1 113.24(9) . 2
O1 Mn1 Mn1 76.45(7) . 2
N6 Mn1 Mn1 110.00(10) . 2
C7 O1 Mn1 127.0(2) . .
C7 O2 Mn1 130.9(2) 2 .
Mn1 O3 Mn1 122.6(2) . 2
C21 N4 C10 118.6(4) . .
C21 N4 Mn1 125.0(3) . .
C10 N4 Mn1 116.4(2) . .
C14 N5 C11 118.7(3) . .
C14 N5 Mn1 124.0(3) . .
C11 N5 Mn1 117.3(2) . .
N17 N6 Mn1 123.9(3) . .
O1 C7 O2 125.3(3) . 2
O1 C7 C13 118.3(4) . .
O2 C7 C13 116.5(3) 2 .
C18 C8 C13 120.6(4) . .
C18 C8 H8 119.7 . .
C13 C8 H8 119.7 . .
N4 C10 C19 122.1(4) . .
N4 C10 C11 114.0(3) . .
C19 C10 C11 123.9(4) . .
N5 C11 C2 121.2(4) . .
N5 C11 C10 115.4(3) . .
C2 C11 C10 123.4(4) . .
C3 C12 C13 121.0(4) . .
C3 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 119.0(4) . .
C12 C13 C7 121.8(4) . .
C8 C13 C7 119.2(4) . .
N5 C14 C16 122.0(4) . .
N5 C14 H14 119.0 . .
C16 C14 H14 119.0 . .
C25 C16 C14 118.6(4) . .
C25 C16 H16 120.7 . .
C14 C16 H16 120.7 . .
N6 N17 N23 178.3(5) . .
C8 C18 C20 119.2(5) . .
C8 C18 H18 120.4 . .
C20 C18 H18 120.4 . .
C10 C19 C26 118.3(4) . .
C10 C19 H19 120.8 . .
C26 C19 H19 120.8 . .
C3 C20 C18 120.6(4) . .
C3 C20 H20 119.7 . .
C18 C20 H20 119.7 . .
N4 C21 C24 121.5(4) . .
N4 C21 H21 119.2 . .
C24 C21 H21 119.2 . .
C26 C24 C21 119.9(4) . .
C26 C24 H24 120.0 . .
C21 C24 H24 120.0 . .
C16 C25 C2 119.9(4) . .
C16 C25 H25 120.1 . .
C2 C25 H25 120.1 . .
C24 C26 C19 119.6(4) . .
C24 C26 H26 120.2 . .
C19 C26 H26 120.2 . .
C11 C2 C25 119.6(4) . .
C11 C2 H2 120.2 . .
C25 C2 H2 120.2 . .
C20 C3 C12 119.5(4) . .
C20 C3 H3 120.2 . .
C12 C3 H3 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 1.7928(19) .
Mn1 O2 2.036(3) .
Mn1 N5 2.079(3) .
Mn1 N4 2.123(3) .
Mn1 O1 2.125(3) .
Mn1 N6 2.136(3) .
Mn1 Mn1 3.1452(11) 2
O1 C7 1.250(4) .
O2 C7 1.259(4) 2
N4 C21 1.335(5) .
N4 C10 1.352(5) .
N5 C14 1.328(5) .
N5 C11 1.348(5) .
N6 N17 1.171(5) .
C7 C13 1.492(5) .
C8 C18 1.378(6) .
C8 C13 1.382(6) .
C8 H8 0.9500 .
C10 C19 1.382(6) .
C10 C11 1.483(5) .
C11 C2 1.357(6) .
C12 C3 1.373(6) .
C12 C13 1.377(5) .
C12 H12 0.9500 .
C14 C16 1.378(6) .
C14 H14 0.9500 .
C16 C25 1.349(6) .
C16 H16 0.9500 .
N17 N23 1.183(5) .
C18 C20 1.385(6) .
C18 H18 0.9500 .
C19 C26 1.382(6) .
C19 H19 0.9500 .
C20 C3 1.368(6) .
C20 H20 0.9500 .
C21 C24 1.386(6) .
C21 H21 0.9500 .
C24 C26 1.350(7) .
C24 H24 0.9500 .
C25 C2 1.364(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.015 415 222 ' '
2 0.500 0.500 0.015 415 222 ' '
