#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:26:20 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516460.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_4516460
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         'C17 H22 Cr O7 Sn2'
_chemical_formula_sum            'C17 H22 Cr O7 Sn2'
_chemical_formula_weight         627.73
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.942(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.317(7)
_cell_length_b                   10.150(4)
_cell_length_c                   25.277(13)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.33
_cell_volume                     4389(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8058
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.857
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1016P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2603
_reflns_number_total             3891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01064_si_002.cif
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      '     I 2/a'
_cod_database_code               4516460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.64935(4) 0.32656(6) 0.61184(3) 0.0169(2) Uani 1 1 d .
Sn2 Sn 0.72411(4) 0.82475(7) 0.60306(3) 0.0171(2) Uani 1 1 d .
Cr3 Cr 0.48055(11) 0.76831(16) 0.67786(7) 0.0184(4) Uani 1 1 d .
O2 O 0.5592(4) 0.4659(7) 0.6068(3) 0.0237(18) Uani 1 1 d .
O4 O 0.8116(4) 0.9669(7) 0.6039(3) 0.0230(13) Uani 1 1 d .
O5 O 0.7476(5) 1.1453(7) 0.6172(3) 0.0230(13) Uani 1 1 d .
O1 O 0.6276(5) 0.6433(7) 0.6000(3) 0.0238(18) Uani 1 1 d .
C1 C 0.5714(7) 0.1658(10) 0.6091(5) 0.028(3) Uani 1 1 d .
H1A H 0.5222 0.2001 0.6084 0.043 Uiso 1 1 calc R
H1B H 0.5939 0.1115 0.6420 0.043 Uiso 1 1 calc R
H1C H 0.5633 0.1142 0.5757 0.043 Uiso 1 1 calc R
C11 C 0.8021(8) 0.6698(11) 0.6013(6) 0.036(3) Uani 1 1 d .
H11A H 0.8531 0.7057 0.6080 0.054 Uiso 1 1 calc R
H11B H 0.7832 0.6276 0.5649 0.054 Uiso 1 1 calc R
H11C H 0.8051 0.6065 0.6302 0.054 Uiso 1 1 calc R
C4 C 0.5005(6) 0.6725(9) 0.6057(4) 0.016(2) Uani 1 1 d .
C7 C 0.3730(7) 0.8272(9) 0.6084(4) 0.0173(11) Uani 1 1 d .
C8 C 0.3730(7) 0.6855(9) 0.6150(4) 0.0173(11) Uani 1 1 d .
H8 H 0.3340 0.6449 0.6282 0.021 Uiso 1 1 calc R
C5 C 0.4990(7) 0.8125(9) 0.5978(4) 0.017(2) Uani 1 1 d .
H5 H 0.5470 0.8577 0.5993 0.020 Uiso 1 1 calc R
O6 O 0.5846(5) 0.9858(8) 0.7451(3) 0.035(2) Uani 1 1 d .
C9 C 0.4357(6) 0.6110(10) 0.6141(4) 0.0173(11) Uani 1 1 d .
H9 H 0.4400 0.5189 0.6265 0.021 Uiso 1 1 calc R
C13 C 0.8040(7) 1.0925(10) 0.6110(4) 0.021(2) Uani 1 1 d .
C3 C 0.5691(7) 0.5918(10) 0.6037(4) 0.020(2) Uani 1 1 d .
O7 O 0.4041(6) 0.7898(8) 0.7647(3) 0.039(2) Uani 1 1 d .
O8 O 0.5954(5) 0.5848(8) 0.7594(3) 0.040(2) Uani 1 1 d .
C12 C 0.7300(6) 0.3935(11) 0.6895(4) 0.024(3) Uani 1 1 d .
H12A H 0.7572 0.4691 0.6831 0.036 Uiso 1 1 calc R
H12B H 0.7669 0.3248 0.7067 0.036 Uiso 1 1 calc R
H12C H 0.7028 0.4171 0.7143 0.036 Uiso 1 1 calc R
C6 C 0.4362(6) 0.8867(10) 0.6002(4) 0.0173(11) Uani 1 1 d .
H6 H 0.4412 0.9828 0.6030 0.021 Uiso 1 1 calc R
C10 C 0.6420(7) 0.8842(11) 0.5236(4) 0.025(3) Uani 1 1 d .
H10A H 0.5990 0.8234 0.5121 0.038 Uiso 1 1 calc R
H10B H 0.6667 0.8851 0.4959 0.038 Uiso 1 1 calc R
H10C H 0.6231 0.9709 0.5270 0.038 Uiso 1 1 calc R
C2 C 0.6593(8) 0.3695(11) 0.5330(5) 0.029(3) Uani 1 1 d .
H2A H 0.7066 0.4180 0.5390 0.044 Uiso 1 1 calc R
H2B H 0.6153 0.4213 0.5105 0.044 Uiso 1 1 calc R
H2C H 0.6606 0.2888 0.5135 0.044 Uiso 1 1 calc R
C15 C 0.5457(7) 0.9027(11) 0.7183(5) 0.025(3) Uani 1 1 d .
C14 C 0.5501(7) 0.6533(11) 0.7277(5) 0.025(3) Uani 1 1 d .
C16 C 0.4306(8) 0.7804(11) 0.7313(5) 0.028(3) Uani 1 1 d .
C17 C 0.7151(7) 0.8690(11) 0.6821(4) 0.025(3) Uani 1 1 d .
H17A H 0.7085 0.9622 0.6849 0.037 Uiso 1 1 calc R
H17B H 0.7618 0.8411 0.7120 0.037 Uiso 1 1 calc R
H17C H 0.6709 0.8237 0.6854 0.037 Uiso 1 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
C12 Sn1 C2 123.1(5) . .
C12 Sn1 O2 96.4(3) . .
C2 Sn1 O2 97.6(4) . .
C12 Sn1 C1 120.7(5) . .
C2 Sn1 C1 114.0(5) . .
O2 Sn1 C1 90.6(4) . .
C12 Sn1 O5 86.4(3) . 1_545
C2 Sn1 O5 84.3(4) . 1_545
O2 Sn1 O5 174.9(3) . 1_545
C1 Sn1 O5 84.4(4) . 1_545
C17 Sn2 C10 124.5(5) . .
C17 Sn2 C11 117.1(5) . .
C10 Sn2 C11 116.3(5) . .
C17 Sn2 O4 99.1(4) . .
C10 Sn2 O4 95.3(4) . .
C11 Sn2 O4 89.6(4) . .
C17 Sn2 O1 83.9(4) . .
C10 Sn2 O1 85.8(4) . .
C11 Sn2 O1 85.9(4) . .
O4 Sn2 O1 175.4(2) . .
C14 Cr3 C15 86.5(5) . .
C14 Cr3 C16 86.9(5) . .
C15 Cr3 C16 86.5(5) . .
C14 Cr3 C6 154.0(5) . .
C15 Cr3 C6 92.8(5) . .
C16 Cr3 C6 119.0(5) . .
C14 Cr3 C7 156.3(4) . .
C15 Cr3 C7 117.0(4) . .
C16 Cr3 C7 91.6(5) . .
C6 Cr3 C7 36.7(4) . .
C14 Cr3 C9 91.5(4) . .
C15 Cr3 C9 158.4(4) . .
C16 Cr3 C9 114.8(4) . .
C6 Cr3 C9 79.7(4) . .
C7 Cr3 C9 67.7(4) . .
C14 Cr3 C8 118.0(4) . .
C15 Cr3 C8 155.1(4) . .
C16 Cr3 C8 90.2(5) . .
C6 Cr3 C8 67.3(4) . .
C7 Cr3 C8 38.3(3) . .
C9 Cr3 C8 36.5(4) . .
C14 Cr3 C4 90.5(4) . .
C15 Cr3 C4 120.9(4) . .
C16 Cr3 C4 152.3(4) . .
C6 Cr3 C4 67.7(4) . .
C7 Cr3 C4 80.0(4) . .
C9 Cr3 C4 37.6(4) . .
C8 Cr3 C4 66.8(4) . .
C14 Cr3 C5 117.2(5) . .
C15 Cr3 C5 94.3(4) . .
C16 Cr3 C5 155.9(5) . .
C6 Cr3 C5 36.9(4) . .
C7 Cr3 C5 66.6(4) . .
C9 Cr3 C5 67.5(4) . .
C8 Cr3 C5 78.9(4) . .
C4 Cr3 C5 37.8(3) . .
C3 O2 Sn1 122.1(7) . .
C13 O4 Sn2 122.8(7) . .
C13 O5 Sn1 157.7(7) . 1_565
C3 O1 Sn2 157.9(7) . .
C9 C4 C5 118.7(9) . .
C9 C4 C3 120.9(8) . .
C5 C4 C3 120.4(9) . .
C9 C4 Cr3 71.1(6) . .
C5 C4 Cr3 71.2(5) . .
C3 C4 Cr3 130.4(7) . .
C6 C7 C8 118.9(10) . .
C6 C7 C13 121.5(9) . 6_575
C8 C7 C13 119.5(9) . 6_575
C6 C7 Cr3 71.4(6) . .
C8 C7 Cr3 71.1(6) . .
C13 C7 Cr3 129.1(7) 6_575 .
C9 C8 C7 120.5(10) . .
C9 C8 Cr3 71.7(6) . .
C7 C8 Cr3 70.6(6) . .
C6 C5 C4 120.3(10) . .
C6 C5 Cr3 70.9(6) . .
C4 C5 Cr3 71.0(6) . .
C8 C9 C4 120.3(9) . .
C8 C9 Cr3 71.8(6) . .
C4 C9 Cr3 71.3(6) . .
O5 C13 O4 125.8(10) . .
O5 C13 C7 121.4(9) . 6_675
O4 C13 C7 112.7(9) . 6_675
O1 C3 O2 124.8(10) . .
O1 C3 C4 122.0(9) . .
O2 C3 C4 113.2(9) . .
C7 C6 C5 121.2(9) . .
C7 C6 Cr3 71.9(6) . .
C5 C6 Cr3 72.2(6) . .
O6 C15 Cr3 176.9(10) . .
O8 C14 Cr3 177.6(11) . .
O7 C16 Cr3 176.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C12 2.104(11) .
Sn1 C2 2.112(10) .
Sn1 O2 2.144(7) .
Sn1 C1 2.153(11) .
Sn1 O5 2.542(7) 1_545
Sn2 C17 2.111(10) .
Sn2 C10 2.121(11) .
Sn2 C11 2.136(11) .
Sn2 O4 2.151(7) .
Sn2 O1 2.534(8) .
Cr3 C14 1.851(12) .
Cr3 C15 1.860(12) .
Cr3 C16 1.887(12) .
Cr3 C6 2.195(10) .
Cr3 C7 2.202(11) .
Cr3 C9 2.208(10) .
Cr3 C8 2.209(11) .
Cr3 C4 2.210(10) .
Cr3 C5 2.213(10) .
O2 C3 1.297(12) .
O4 C13 1.301(12) .
O5 C13 1.223(13) .
O5 Sn1 2.542(7) 1_565
O1 C3 1.226(13) .
C4 C9 1.424(14) .
C4 C5 1.433(12) .
C4 C3 1.516(14) .
C7 C6 1.386(14) .
C7 C8 1.448(13) .
C7 C13 1.524(15) 6_575
C8 C9 1.382(14) .
C5 C6 1.395(14) .
O6 C15 1.154(13) .
C13 C7 1.524(15) 6_675
O7 C16 1.120(13) .
O8 C14 1.157(13) .
