#------------------------------------------------------------------------------
#$Date: 2023-03-23 11:33:02 +0200 (Thu, 23 Mar 2023) $
#$Revision: 282005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106954.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_8106954
loop_
_publ_author_name
'Mokolokolo, Pennie P.'
'Brink, Alice'
'Visser, Hendrik G.'
_publ_section_title
;
 Crystal structure of bis(μ2-2-((3-methylphenyl)imino)methylphenolato-κ2
 N,O:O)hexacarbonyldimanganese(I), C34H24Mn2N2O8
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              613
_journal_page_last               615
_journal_paper_doi               10.1515/ncrs-2015-0210
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C34 H24 Mn2 N2 O8'
_chemical_formula_sum            'C34 H24 Mn2 N2 O8'
_chemical_formula_weight         698.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.852(15)
_cell_angle_beta                 102.513(15)
_cell_angle_gamma                101.480(15)
_cell_formula_units_Z            1
_cell_length_a                   7.737(4)
_cell_length_b                   9.483(5)
_cell_length_c                   11.309(6)
_cell_measurement_reflns_used    3574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.79
_cell_volume                     766.6(7)
_computing_cell_refinement       'Saint-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WingGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15240
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.88
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.2786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2720
_reflns_number_total             3673
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            suppl_ncrs-2015-0210_suppl.cif
_cod_data_source_block           absx
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               8106954
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Mn1 Mn 0.05377(5) 0.36686(4) 0.41708(3) 0.02551(14) Uani 1 d . . .
N1 N -0.1763(3) 0.2334(2) 0.43918(19) 0.0267(5) Uani 1 d . . .
O01 O 0.3873(3) 0.5457(2) 0.3799(2) 0.0441(6) Uani 1 d . . .
O1 O 0.0922(2) 0.47462(19) 0.59938(15) 0.0265(4) Uani 1 d . . .
O02 O -0.0291(3) 0.2112(3) 0.15070(18) 0.0510(6) Uani 1 d . . .
O03 O 0.2757(3) 0.1579(3) 0.4714(2) 0.0483(6) Uani 1 d . . .
C1 C -0.1808(4) 0.1963(3) 0.5415(2) 0.0309(6) Uani 1 d . . .
H1 H -0.283 0.1203 0.5393 0.037 Uiso 1 calc R . .
C01 C 0.2586(4) 0.4813(3) 0.3981(2) 0.0294(6) Uani 1 d . . .
C02 C -0.0004(4) 0.2739(3) 0.2535(3) 0.0332(6) Uani 1 d . . .
C03 C 0.1863(4) 0.2387(3) 0.4516(2) 0.0333(7) Uani 1 d . . .
C11 C -0.0431(4) 0.2607(3) 0.6598(2) 0.0309(6) Uani 1 d . . .
C12 C 0.0810(4) 0.4005(3) 0.6863(2) 0.0281(6) Uani 1 d . . .
C13 C 0.1901(4) 0.4634(3) 0.8093(3) 0.0367(7) Uani 1 d . . .
H13 H 0.2711 0.5597 0.8302 0.044 Uiso 1 calc R . .
C14 C 0.1820(5) 0.3880(4) 0.9011(3) 0.0442(8) Uani 1 d . . .
H14 H 0.2576 0.4329 0.984 0.053 Uiso 1 calc R . .
C15 C 0.0660(5) 0.2488(4) 0.8738(3) 0.0472(8) Uani 1 d . . .
H15 H 0.0644 0.1959 0.9365 0.057 Uiso 1 calc R . .
C16 C -0.0475(5) 0.1870(3) 0.7553(3) 0.0398(7) Uani 1 d . . .
H16 H -0.1309 0.0923 0.7373 0.048 Uiso 1 calc R . .
C21 C -0.3329(4) 0.1614(3) 0.3327(2) 0.0296(6) Uani 1 d . . .
C22 C -0.3724(4) 0.0105(3) 0.2809(3) 0.0365(7) Uani 1 d . . .
H22 H -0.2987 -0.0473 0.3165 0.044 Uiso 1 calc R . .
C23 C -0.5213(4) -0.0579(4) 0.1757(3) 0.0418(8) Uani 1 d . . .
C24 C -0.6251(4) 0.0294(4) 0.1252(3) 0.0446(8) Uani 1 d . . .
H24 H -0.7254 -0.0155 0.0529 0.054 Uiso 1 calc R . .
C25 C -0.5856(4) 0.1785(4) 0.1777(3) 0.0433(8) Uani 1 d . . .
H25 H -0.6591 0.2364 0.1422 0.052 Uiso 1 calc R . .
C26 C -0.4393(4) 0.2465(3) 0.2823(3) 0.0364(7) Uani 1 d . . .
H26 H -0.4124 0.3505 0.319 0.044 Uiso 1 calc R . .
C231 C -0.5663(5) -0.2231(4) 0.1206(4) 0.0613(11) Uani 1 d . . .
H23A H -0.6993 -0.2624 0.0886 0.092 Uiso 1 calc R . .
H23B H -0.5196 -0.2709 0.1855 0.092 Uiso 1 calc R . .
H23C H -0.5092 -0.2439 0.0518 0.092 Uiso 1 calc R . .
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 0 '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 0.006 '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
C03 Mn1 C02 89.05(13) . .
C03 Mn1 C01 87.23(14) . .
C02 Mn1 C01 87.63(12) . .
C03 Mn1 O1 95.04(10) . .
C02 Mn1 O1 174.92(11) . .
C01 Mn1 O1 95.57(10) . .
C03 Mn1 N1 91.60(12) . .
C02 Mn1 N1 92.24(11) . .
C01 Mn1 N1 178.82(11) . .
O1 Mn1 N1 84.64(8) . .
C03 Mn1 O1 172.99(9) . 2_566
C02 Mn1 O1 97.94(12) . 2_566
C01 Mn1 O1 93.51(11) . 2_566
O1 Mn1 O1 77.96(8) . 2_566
N1 Mn1 O1 87.67(9) . 2_566
C03 Mn1 Mn1 134.40(9) . 2_566
C02 Mn1 Mn1 136.46(11) . 2_566
C01 Mn1 Mn1 95.83(9) . 2_566
O1 Mn1 Mn1 39.36(6) . 2_566
N1 Mn1 Mn1 85.07(7) . 2_566
O1 Mn1 Mn1 38.59(5) 2_566 2_566
C1 N1 C21 116.7(2) . .
C1 N1 Mn1 122.70(18) . .
C21 N1 Mn1 120.11(17) . .
C12 O1 Mn1 121.44(16) . .
C12 O1 Mn1 119.88(17) . 2_566
Mn1 O1 Mn1 102.04(8) . 2_566
N1 C1 C11 125.3(2) . .
N1 C1 H1 117.3 . .
C11 C1 H1 117.3 . .
O01 C01 Mn1 175.5(2) . .
O02 C02 Mn1 176.9(3) . .
O03 C03 Mn1 177.6(3) . .
C16 C11 C12 119.3(3) . .
C16 C11 C1 118.0(2) . .
C12 C11 C1 122.3(3) . .
O1 C12 C13 120.1(2) . .
O1 C12 C11 121.9(2) . .
C13 C12 C11 118.0(3) . .
C14 C13 C12 121.1(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C14 119.3(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C11 121.4(3) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C22 C21 C26 120.7(3) . .
C22 C21 N1 120.1(3) . .
C26 C21 N1 119.2(2) . .
C21 C22 C23 119.8(3) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 118.8(3) . .
C24 C23 C231 121.5(3) . .
C22 C23 C231 119.8(3) . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 120.5(3) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C21 C26 C25 119.3(3) . .
C21 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C23 C231 H23A 109.5 . .
C23 C231 H23B 109.5 . .
H23A C231 H23B 109.5 . .
C23 C231 H23C 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C03 1.789(3) .
Mn1 C02 1.795(3) .
Mn1 C01 1.815(3) .
Mn1 O1 2.0325(19) .
Mn1 N1 2.064(2) .
Mn1 O1 2.066(2) 2_566
Mn1 Mn1 3.1865(14) 2_566
N1 C1 1.282(3) .
N1 C21 1.444(3) .
O01 C01 1.143(4) .
O1 C12 1.329(3) .
O1 Mn1 2.066(2) 2_566
O02 C02 1.143(3) .
O03 C03 1.153(4) .
C1 C11 1.444(4) .
C1 H1 0.95 .
C11 C16 1.404(4) .
C11 C12 1.405(4) .
C12 C13 1.398(4) .
C13 C14 1.381(4) .
C13 H13 0.95 .
C14 C15 1.373(5) .
C14 H14 0.95 .
C15 C16 1.368(4) .
C15 H15 0.95 .
C16 H16 0.95 .
C21 C22 1.375(4) .
C21 C26 1.379(4) .
C22 C23 1.398(4) .
C22 H22 0.95 .
C23 C24 1.384(5) .
C23 C231 1.501(4) .
C24 C25 1.360(5) .
C24 H24 0.95 .
C25 C26 1.383(4) .
C25 H25 0.95 .
C26 H26 0.95 .
C231 H23A 0.98 .
C231 H23B 0.98 .
C231 H23C 0.98 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C26 H26 O1 2_566 0.95 2.55 3.188(4) 125
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C03 Mn1 N1 C1 58.6(2) . . . .
C02 Mn1 N1 C1 147.7(2) . . . .
O1 Mn1 N1 C1 -36.3(2) . . . .
O1 Mn1 N1 C1 -114.4(2) 2_566 . . .
Mn1 Mn1 N1 C1 -75.8(2) 2_566 . . .
C03 Mn1 N1 C21 -113.1(2) . . . .
C02 Mn1 N1 C21 -24.0(2) . . . .
O1 Mn1 N1 C21 152.0(2) . . . .
O1 Mn1 N1 C21 73.9(2) 2_566 . . .
Mn1 Mn1 N1 C21 112.5(2) 2_566 . . .
C03 Mn1 O1 C12 -43.2(2) . . . .
C01 Mn1 O1 C12 -130.9(2) . . . .
N1 Mn1 O1 C12 47.9(2) . . . .
O1 Mn1 O1 C12 136.7(2) 2_566 . . .
Mn1 Mn1 O1 C12 136.7(2) 2_566 . . .
C03 Mn1 O1 Mn1 -179.89(10) . . . 2_566
C01 Mn1 O1 Mn1 92.41(12) . . . 2_566
N1 Mn1 O1 Mn1 -88.75(10) . . . 2_566
O1 Mn1 O1 Mn1 0 2_566 . . 2_566
C21 N1 C1 C11 -176.5(3) . . . .
Mn1 N1 C1 C11 11.5(4) . . . .
N1 C1 C11 C16 -166.5(3) . . . .
N1 C1 C11 C12 20.2(5) . . . .
Mn1 O1 C12 C13 147.5(2) . . . .
Mn1 O1 C12 C13 -83.2(3) 2_566 . . .
Mn1 O1 C12 C11 -34.8(4) . . . .
Mn1 O1 C12 C11 94.5(3) 2_566 . . .
C16 C11 C12 O1 179.4(3) . . . .
C1 C11 C12 O1 -7.4(4) . . . .
C16 C11 C12 C13 -2.8(4) . . . .
C1 C11 C12 C13 170.4(3) . . . .
O1 C12 C13 C14 -179.4(3) . . . .
C11 C12 C13 C14 2.7(5) . . . .
C12 C13 C14 C15 -0.1(5) . . . .
C13 C14 C15 C16 -2.4(6) . . . .
C14 C15 C16 C11 2.3(6) . . . .
C12 C11 C16 C15 0.3(5) . . . .
C1 C11 C16 C15 -173.1(3) . . . .
C1 N1 C21 C22 -65.1(3) . . . .
Mn1 N1 C21 C22 107.1(3) . . . .
C1 N1 C21 C26 116.2(3) . . . .
Mn1 N1 C21 C26 -71.6(3) . . . .
C26 C21 C22 C23 0.3(4) . . . .
N1 C21 C22 C23 -178.3(2) . . . .
C21 C22 C23 C24 0.6(4) . . . .
C21 C22 C23 C231 -178.9(3) . . . .
C22 C23 C24 C25 -1.1(5) . . . .
C231 C23 C24 C25 178.5(3) . . . .
C23 C24 C25 C26 0.6(5) . . . .
C22 C21 C26 C25 -0.8(4) . . . .
N1 C21 C26 C25 177.8(3) . . . .
C24 C25 C26 C21 0.4(5) . . . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{93fe8be4-d975-442d-846f-7554017efa43} ? ? ?
{755dd95d-baef-4364-a87b-3ec1673f17e2} ? ? ?
{2507740e-b715-4f3e-b87c-dc4a5006e1fd} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{93fe8be4-d975-442d-846f-7554017efa43} '_publcif_info_datablock.publ_exptl'
{2507740e-b715-4f3e-b87c-dc4a5006e1fd} '_geom_hbond_atom_site_label_D'
loop_
_publcif_info_cif.paper_type
EE
