#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:26:20 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516463.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_4516463
loop_
_publ_author_name
'Kundu, Subrata'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 η6-Benzene(tricarbonyl)chromium and Cymantrene Assemblies Supported on
 an Organostannoxane Platform
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5437
_journal_paper_doi               10.1021/acs.cgd.5b01064
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C44 H40 Mn4 O22 Sn4'
_chemical_formula_sum            'C44 H40 Mn4 O22 Sn4'
_chemical_formula_weight         1615.36
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.941(5)
_cell_angle_beta                 100.146(5)
_cell_angle_gamma                96.279(5)
_cell_formula_units_Z            1
_cell_length_a                   9.836(5)
_cell_length_b                   10.743(5)
_cell_length_c                   14.063(5)
_cell_measurement_reflns_used    7818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.68
_cell_volume                     1351.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9680
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+0.9037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                4541
_reflns_number_total             5001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01064_si_002.cif
_cod_data_source_block           complex8
_cod_original_cell_volume        1351.8(10)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4516463
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn01 Sn 0.55789(2) 0.370620(18) 0.519367(14) 0.01226(6) Uani 1 1 d .
Sn02 Sn 0.42247(2) 0.606268(18) 0.731505(13) 0.01215(6) Uani 1 1 d .
Mn03 Mn 0.76564(5) 0.31349(4) 0.91655(3) 0.01420(10) Uani 1 1 d .
Mn04 Mn 0.07617(5) 0.98279(4) 0.67908(3) 0.01483(10) Uani 1 1 d .
O3 O -0.1556(2) 1.1009(2) 0.60443(16) 0.0246(5) Uani 1 1 d .
O4 O 0.3696(2) 0.76488(19) 0.67514(14) 0.0166(4) Uani 1 1 d .
O6 O 0.5707(2) 0.3014(2) 0.65366(15) 0.0242(5) Uani 1 1 d .
O7 O 0.4679(2) 0.4270(2) 0.77108(16) 0.0239(5) Uani 1 1 d .
C11 C 0.2122(3) 0.5346(3) 0.7262(3) 0.0236(7) Uani 1 1 d .
H11A H 0.1544 0.5956 0.7123 0.035 Uiso 1 1 calc R
H11B H 0.2056 0.5282 0.7917 0.035 Uiso 1 1 calc R
H11C H 0.1809 0.4472 0.6721 0.035 Uiso 1 1 calc R
C22 C 0.8864(3) 0.3507(3) 0.8434(2) 0.0192(6) Uani 1 1 d .
O11 O 0.9601(2) 0.3742(2) 0.79468(17) 0.0272(5) Uani 1 1 d .
O9 O 0.7704(3) 0.6011(2) 1.02800(17) 0.0310(6) Uani 1 1 d .
C21 C 0.7726(3) 0.4884(3) 0.9856(2) 0.0203(7) Uani 1 1 d .
O5 O 0.3443(2) 0.8469(2) 0.83739(15) 0.0244(5) Uani 1 1 d .
C3 C 0.2539(3) 1.0840(3) 0.8038(2) 0.0179(6) Uani 1 1 d .
H3 H 0.2586 1.0992 0.8772 0.021 Uiso 1 1 calc R
O2 O -0.0739(3) 0.9143(3) 0.8232(2) 0.0453(7) Uani 1 1 d .
O10 O 0.9907(3) 0.2938(3) 1.07695(19) 0.0390(6) Uani 1 1 d .
C13 C 0.3940(3) 0.2035(3) 0.4379(2) 0.0220(7) Uani 1 1 d .
H13A H 0.3125 0.2185 0.4661 0.033 Uiso 1 1 calc R
H13B H 0.4233 0.1240 0.4447 0.033 Uiso 1 1 calc R
H13C H 0.3714 0.1919 0.3658 0.033 Uiso 1 1 calc R
O8 O 0.4686(2) 0.52949(19) 0.59055(14) 0.0148(4) Uani 1 1 d .
O1 O -0.0411(3) 0.7159(2) 0.5170(2) 0.0405(6) Uani 1 1 d .
C15 C 0.5721(3) 0.2574(3) 0.8058(2) 0.0147(6) Uani 1 1 d .
C8 C -0.0658(3) 1.0528(3) 0.6332(2) 0.0179(6) Uani 1 1 d .
C2 C 0.2897(3) 0.9713(3) 0.7307(2) 0.0142(6) Uani 1 1 d .
C14 C 0.5348(3) 0.3349(3) 0.7383(2) 0.0153(6) Uani 1 1 d .
C19 C 0.5451(3) 0.2799(3) 0.9058(2) 0.0165(6) Uani 1 1 d .
H19 H 0.4920 0.3464 0.9412 0.020 Uiso 1 1 calc R
C18 C 0.6032(3) 0.1875(3) 0.9436(2) 0.0202(7) Uani 1 1 d .
H18 H 0.5988 0.1788 1.0102 0.024 Uiso 1 1 calc R
C4 C 0.2155(3) 1.1726(3) 0.7537(2) 0.0199(6) Uani 1 1 d .
H4 H 0.1887 1.2598 0.7859 0.024 Uiso 1 1 calc R
C5 C 0.2282(3) 1.1155(3) 0.6496(2) 0.0191(6) Uani 1 1 d .
H5 H 0.2104 1.1562 0.5970 0.023 Uiso 1 1 calc R
C20 C 0.9042(3) 0.3016(3) 1.0144(2) 0.0239(7) Uani 1 1 d .
C10 C 0.6136(3) 0.7134(3) 0.8370(2) 0.0243(7) Uani 1 1 d .
H10A H 0.6881 0.6658 0.8188 0.036 Uiso 1 1 calc R
H10B H 0.6066 0.7217 0.9061 0.036 Uiso 1 1 calc R
H10C H 0.6333 0.8014 0.8343 0.036 Uiso 1 1 calc R
C16 C 0.6466(3) 0.1484(3) 0.7817(2) 0.0164(6) Uani 1 1 d .
H16 H 0.6763 0.1083 0.7167 0.020 Uiso 1 1 calc R
C6 C 0.2741(3) 0.9924(3) 0.6351(2) 0.0158(6) Uani 1 1 d .
H6 H 0.2940 0.9325 0.5709 0.019 Uiso 1 1 calc R
C7 C 0.0060(3) 0.8190(3) 0.5798(3) 0.0256(7) Uani 1 1 d .
C17 C 0.6665(3) 0.1060(3) 0.8667(2) 0.0195(6) Uani 1 1 d .
H17 H 0.7135 0.0318 0.8715 0.023 Uiso 1 1 calc R
C9 C -0.0158(3) 0.9403(3) 0.7667(3) 0.0259(7) Uani 1 1 d .
C12 C 0.7783(3) 0.4257(3) 0.5659(2) 0.0223(7) Uani 1 1 d .
H12A H 0.8143 0.4427 0.5115 0.033 Uiso 1 1 calc R
H12B H 0.8172 0.3539 0.5799 0.033 Uiso 1 1 calc R
H12C H 0.8038 0.5057 0.6277 0.033 Uiso 1 1 calc R
C1 C 0.3370(3) 0.8549(3) 0.7512(2) 0.0160(6) 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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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
O8 Sn01 C12 109.73(11) . .
O8 Sn01 C13 107.32(11) . .
C12 Sn01 C13 142.48(13) . .
O8 Sn01 O8 76.80(8) . 2_666
C12 Sn01 O8 96.16(10) . 2_666
C13 Sn01 O8 97.78(10) . 2_666
O8 Sn01 O6 92.00(8) . .
C12 Sn01 O6 86.51(10) . .
C13 Sn01 O6 86.49(10) . .
O8 Sn01 O6 168.74(7) 2_666 .
O8 Sn01 Sn01 39.69(5) . 2_666
C12 Sn01 Sn01 106.23(9) . 2_666
C13 Sn01 Sn01 105.86(9) . 2_666
O8 Sn01 Sn01 37.11(5) 2_666 2_666
O6 Sn01 Sn01 131.68(6) . 2_666
O8 Sn02 C11 111.49(11) . .
O8 Sn02 C10 106.21(11) . .
C11 Sn02 C10 141.71(13) . .
O8 Sn02 O4 82.08(7) . .
C11 Sn02 O4 93.71(11) . .
C10 Sn02 O4 97.88(10) . .
O8 Sn02 O7 92.64(8) . .
C11 Sn02 O7 84.84(11) . .
C10 Sn02 O7 87.03(11) . .
O4 Sn02 O7 173.61(8) . .
C21 Mn03 C22 91.39(14) . .
C21 Mn03 C20 93.18(14) . .
C22 Mn03 C20 92.89(15) . .
C21 Mn03 C15 102.82(12) . .
C22 Mn03 C15 101.47(12) . .
C20 Mn03 C15 158.09(13) . .
C21 Mn03 C19 89.02(13) . .
C22 Mn03 C19 138.99(12) . .
C20 Mn03 C19 128.04(13) . .
C15 Mn03 C19 39.11(11) . .
C21 Mn03 C16 141.15(12) . .
C22 Mn03 C16 90.70(13) . .
C20 Mn03 C16 125.44(13) . .
C15 Mn03 C16 39.07(11) . .
C19 Mn03 C16 65.09(12) . .
C21 Mn03 C18 112.56(14) . .
C22 Mn03 C18 154.15(13) . .
C20 Mn03 C18 95.23(13) . .
C15 Mn03 C18 64.95(11) . .
C19 Mn03 C18 38.33(11) . .
C16 Mn03 C18 64.71(11) . .
C21 Mn03 C17 150.96(14) . .
C22 Mn03 C17 116.28(13) . .
C20 Mn03 C17 93.98(13) . .
C15 Mn03 C17 64.88(11) . .
C19 Mn03 C17 64.62(12) . .
C16 Mn03 C17 38.33(11) . .
C18 Mn03 C17 38.71(12) . .
C8 Mn04 C9 91.54(14) . .
C8 Mn04 C7 92.17(14) . .
C9 Mn04 C7 90.95(16) . .
C8 Mn04 C3 127.63(13) . .
C9 Mn04 C3 90.07(14) . .
C7 Mn04 C3 140.14(13) . .
C8 Mn04 C2 156.58(13) . .
C9 Mn04 C2 105.64(13) . .
C7 Mn04 C2 103.12(13) . .
C3 Mn04 C2 39.02(11) . .
C8 Mn04 C4 94.00(13) . .
C9 Mn04 C4 111.88(14) . .
C7 Mn04 C4 156.14(14) . .
C3 Mn04 C4 38.63(11) . .
C2 Mn04 C4 65.09(11) . .
C8 Mn04 C5 92.47(13) . .
C9 Mn04 C5 150.47(14) . .
C7 Mn04 C5 118.10(14) . .
C3 Mn04 C5 64.64(12) . .
C2 Mn04 C5 64.75(11) . .
C4 Mn04 C5 38.64(12) . .
C8 Mn04 C6 123.96(12) . .
C9 Mn04 C6 144.05(13) . .
C7 Mn04 C6 92.93(13) . .
C3 Mn04 C6 64.89(12) . .
C2 Mn04 C6 38.86(11) . .
C4 Mn04 C6 64.65(12) . .
C5 Mn04 C6 38.25(11) . .
C1 O4 Sn02 105.97(16) . .
C14 O6 Sn01 137.56(19) . .
C14 O7 Sn02 135.04(19) . .
O11 C22 Mn03 178.1(3) . .
O9 C21 Mn03 176.7(3) . .
C4 C3 C2 108.3(3) . .
C4 C3 Mn04 71.05(17) . .
C2 C3 Mn04 70.63(16) . .
Sn02 O8 Sn01 134.74(9) . .
Sn02 O8 Sn01 121.86(9) . 2_666
Sn01 O8 Sn01 103.20(8) . 2_666
C19 C15 C16 107.8(2) . .
C19 C15 C14 127.1(3) . .
C16 C15 C14 125.1(3) . .
C19 C15 Mn03 70.99(16) . .
C16 C15 Mn03 71.41(16) . .
C14 C15 Mn03 121.68(19) . .
O3 C8 Mn04 178.4(3) . .
C3 C2 C6 107.4(2) . .
C3 C2 C1 126.1(3) . .
C6 C2 C1 126.5(3) . .
C3 C2 Mn04 70.34(17) . .
C6 C2 Mn04 71.20(16) . .
C1 C2 Mn04 124.6(2) . .
O6 C14 O7 125.7(3) . .
O6 C14 C15 117.5(3) . .
O7 C14 C15 116.8(3) . .
C18 C19 C15 108.3(3) . .
C18 C19 Mn03 71.62(18) . .
C15 C19 Mn03 69.91(16) . .
C19 C18 C17 107.9(2) . .
C19 C18 Mn03 70.05(17) . .
C17 C18 Mn03 70.70(17) . .
C3 C4 C5 107.8(3) . .
C3 C4 Mn04 70.32(17) . .
C5 C4 Mn04 71.03(17) . .
C6 C5 C4 108.4(2) . .
C6 C5 Mn04 70.94(17) . .
C4 C5 Mn04 70.33(17) . .
O10 C20 Mn03 179.2(3) . .
C17 C16 C15 107.9(3) . .
C17 C16 Mn03 71.27(17) . .
C15 C16 Mn03 69.53(16) . .
C5 C6 C2 108.0(3) . .
C5 C6 Mn04 70.81(17) . .
C2 C6 Mn04 69.94(16) . .
O1 C7 Mn04 178.6(3) . .
C16 C17 C18 108.2(3) . .
C16 C17 Mn03 70.40(16) . .
C18 C17 Mn03 70.59(17) . .
O2 C9 Mn04 179.4(4) . .
O5 C1 O4 122.9(3) . .
O5 C1 C2 120.5(3) . .
O4 C1 C2 116.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn01 O8 2.039(2) .
Sn01 C12 2.106(3) .
Sn01 C13 2.109(3) .
Sn01 O8 2.1586(19) 2_666
Sn01 O6 2.243(2) .
Sn01 Sn01 3.2905(13) 2_666
Sn02 O8 2.0248(19) .
Sn02 C11 2.105(3) .
Sn02 C10 2.107(3) .
Sn02 O4 2.184(2) .
Sn02 O7 2.247(2) .
Mn03 C21 1.784(3) .
Mn03 C22 1.799(3) .
Mn03 C20 1.807(3) .
Mn03 C15 2.116(3) .
Mn03 C19 2.130(3) .
Mn03 C16 2.140(3) .
Mn03 C18 2.150(3) .
Mn03 C17 2.152(3) .
Mn04 C8 1.782(3) .
Mn04 C9 1.797(3) .
Mn04 C7 1.800(3) .
Mn04 C3 2.126(3) .
Mn04 C2 2.129(3) .
Mn04 C4 2.135(3) .
Mn04 C5 2.144(3) .
Mn04 C6 2.146(3) .
O3 C8 1.152(4) .
O4 C1 1.291(4) .
O6 C14 1.247(4) .
O7 C14 1.250(4) .
C22 O11 1.145(4) .
O9 C21 1.157(4) .
O5 C1 1.235(3) .
C3 C4 1.409(4) .
C3 C2 1.421(4) .
O2 C9 1.146(4) .
O10 C20 1.143(4) .
O8 Sn01 2.1586(19) 2_666
O1 C7 1.139(4) .
C15 C19 1.421(4) .
C15 C16 1.423(4) .
C15 C14 1.488(4) .
C2 C6 1.422(4) .
C2 C1 1.479(4) .
C19 C18 1.405(4) .
C18 C17 1.426(4) .
C4 C5 1.416(4) .
C5 C6 1.406(4) .
C16 C17 1.409(4) .
