#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:10:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178551 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065850.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_4065850
loop_
_publ_author_name
'Crisp, Jeffrey A.'
'Meier, Ryan M.'
'Overby, Jason S.'
'Hanusa, Timothy P.'
'Rheingold, Arnold L.'
'Brennessel, William W.'
_publ_section_title
;
 Indenyl Complexes of Manganese(II). Conformational Flexibility of the
 Manganese(II)−(RnC9H7−n) Bond
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2322
_journal_paper_doi               10.1021/om100162j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C24 H30 Mn Si2'
_chemical_formula_weight         429.60
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.469(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.826(4)
_cell_length_b                   8.128(3)
_cell_length_c                   12.663(4)
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.06
_cell_volume                     1116.5(7)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2325
_reflns_number_total             2582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100162j_si_001.cif
_cod_data_source_block           vand37
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1116.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Mn1 Mn 0.5000 0.5000 0.5000 0.02783(12) Uani 1 2 d S
Si1 Si 0.81236(3) 0.67923(4) 0.59622(3) 0.01672(11) Uani 1 1 d .
C1 C 0.44401(12) 0.76385(16) 0.39292(12) 0.0179(3) Uani 1 1 d .
C2 C 0.54966(12) 0.77677(17) 0.49936(12) 0.0192(3) Uani 1 1 d .
H2A H 0.5591 0.8570 0.5622 0.023 Uiso 1 1 calc R
C3 C 0.64751(12) 0.68005(16) 0.49128(12) 0.0180(3) Uani 1 1 d .
C4 C 0.59981(12) 0.60121(17) 0.38105(12) 0.0188(3) Uani 1 1 d .
H4A H 0.6489 0.5333 0.3486 0.023 Uiso 1 1 calc R
C5 C 0.47576(12) 0.65430(16) 0.31917(12) 0.0180(3) Uani 1 1 d .
C6 C 0.38657(13) 0.61806(18) 0.20715(12) 0.0223(3) Uani 1 1 d .
H6A H 0.4054 0.5443 0.1583 0.027 Uiso 1 1 calc R
C7 C 0.27287(14) 0.69134(18) 0.17076(13) 0.0246(3) Uani 1 1 d .
H7A H 0.2136 0.6697 0.0953 0.030 Uiso 1 1 calc R
C8 C 0.24201(13) 0.79867(18) 0.24352(14) 0.0252(3) Uani 1 1 d .
H8A H 0.1624 0.8472 0.2158 0.030 Uiso 1 1 calc R
C9 C 0.32440(13) 0.83377(17) 0.35263(13) 0.0227(3) Uani 1 1 d .
H9A H 0.3018 0.9042 0.4009 0.027 Uiso 1 1 calc R
C10 C 0.89661(13) 0.85561(18) 0.56519(12) 0.0219(3) Uani 1 1 d .
H10A H 0.8587 0.9595 0.5733 0.033 Uiso 1 1 calc R
H10B H 0.8920 0.8459 0.4864 0.033 Uiso 1 1 calc R
H10C H 0.9831 0.8536 0.6196 0.033 Uiso 1 1 calc R
C11 C 0.82029(14) 0.70425(19) 0.74492(13) 0.0254(3) Uani 1 1 d .
H11A H 0.7813 0.8083 0.7506 0.038 Uiso 1 1 calc R
H11B H 0.9067 0.7048 0.7996 0.038 Uiso 1 1 calc R
H11C H 0.7771 0.6127 0.7630 0.038 Uiso 1 1 calc R
C12 C 0.88520(14) 0.48207(18) 0.58076(15) 0.0257(3) Uani 1 1 d .
H12A H 0.9715 0.4800 0.6358 0.039 Uiso 1 1 calc R
H12B H 0.8815 0.4732 0.5023 0.039 Uiso 1 1 calc R
H12C H 0.8409 0.3894 0.5961 0.039 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'
Si Si 0.0817 0.0704 '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
C3 Mn1 C3 180.0 . 3_666
C3 Mn1 C2 36.06(5) . .
C3 Mn1 C2 143.94(5) 3_666 .
C3 Mn1 C2 143.94(5) . 3_666
C3 Mn1 C2 36.06(5) 3_666 3_666
C2 Mn1 C2 180.0 . 3_666
C3 Mn1 C4 35.32(5) . .
C3 Mn1 C4 144.68(5) 3_666 .
C2 Mn1 C4 58.54(5) . .
C2 Mn1 C4 121.46(5) 3_666 .
C3 Mn1 C4 144.68(5) . 3_666
C3 Mn1 C4 35.32(5) 3_666 3_666
C2 Mn1 C4 121.46(5) . 3_666
C2 Mn1 C4 58.54(5) 3_666 3_666
C4 Mn1 C4 180.000(2) . 3_666
C3 Mn1 C1 57.96(5) . .
C3 Mn1 C1 122.04(5) 3_666 .
C2 Mn1 C1 34.43(5) . .
C2 Mn1 C1 145.57(5) 3_666 .
C4 Mn1 C1 56.74(5) . .
C4 Mn1 C1 123.25(5) 3_666 .
C3 Mn1 C1 122.04(5) . 3_666
C3 Mn1 C1 57.96(5) 3_666 3_666
C2 Mn1 C1 145.57(5) . 3_666
C2 Mn1 C1 34.43(5) 3_666 3_666
C4 Mn1 C1 123.26(5) . 3_666
C4 Mn1 C1 56.74(5) 3_666 3_666
C1 Mn1 C1 180.0 . 3_666
C3 Mn1 C5 57.17(5) . .
C3 Mn1 C5 122.83(5) 3_666 .
C2 Mn1 C5 56.91(5) . .
C2 Mn1 C5 123.09(5) 3_666 .
C4 Mn1 C5 33.57(4) . .
C4 Mn1 C5 146.43(4) 3_666 .
C1 Mn1 C5 33.51(4) . .
C1 Mn1 C5 146.49(4) 3_666 .
C3 Mn1 C5 122.83(5) . 3_666
C3 Mn1 C5 57.17(5) 3_666 3_666
C2 Mn1 C5 123.09(5) . 3_666
C2 Mn1 C5 56.91(5) 3_666 3_666
C4 Mn1 C5 146.43(4) . 3_666
C4 Mn1 C5 33.57(4) 3_666 3_666
C1 Mn1 C5 146.49(4) . 3_666
C1 Mn1 C5 33.51(4) 3_666 3_666
C5 Mn1 C5 180.0 . 3_666
C11 Si1 C12 111.16(7) . .
C11 Si1 C3 109.69(7) . .
C12 Si1 C3 108.81(7) . .
C11 Si1 C10 108.18(7) . .
C12 Si1 C10 109.18(7) . .
C3 Si1 C10 109.80(6) . .
C9 C1 C2 132.95(13) . .
C9 C1 C5 119.58(13) . .
C2 C1 C5 107.46(12) . .
C9 C1 Mn1 123.63(9) . .
C2 C1 Mn1 66.79(7) . .
C5 C1 Mn1 74.87(8) . .
C1 C2 C3 108.59(12) . .
C1 C2 Mn1 78.78(8) . .
C3 C2 Mn1 71.49(8) . .
C4 C3 C2 107.38(12) . .
C4 C3 Si1 125.82(10) . .
C2 C3 Si1 126.33(10) . .
C4 C3 Mn1 75.61(8) . .
C2 C3 Mn1 72.45(8) . .
Si1 C3 Mn1 123.78(7) . .
C5 C4 C3 108.65(12) . .
C5 C4 Mn1 78.07(8) . .
C3 C4 Mn1 69.07(8) . .
C6 C5 C4 132.64(13) . .
C6 C5 C1 119.50(13) . .
C4 C5 C1 107.85(12) . .
C6 C5 Mn1 124.98(9) . .
C4 C5 Mn1 68.36(8) . .
C1 C5 Mn1 71.62(8) . .
C7 C6 C5 118.94(14) . .
C6 C7 C8 121.36(14) . .
C9 C8 C7 121.39(14) . .
C8 C9 C1 119.19(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C3 2.3131(14) .
Mn1 C3 2.3131(14) 3_666
Mn1 C2 2.3257(15) .
Mn1 C2 2.3258(15) 3_666
Mn1 C4 2.3989(15) .
Mn1 C4 2.3989(15) 3_666
Mn1 C1 2.4821(15) .
Mn1 C1 2.4822(15) 3_666
Mn1 C5 2.5249(15) .
Mn1 C5 2.5250(15) 3_666
Si1 C11 1.8588(16) .
Si1 C12 1.8663(16) .
Si1 C3 1.8715(15) .
Si1 C10 1.8746(15) .
C1 C9 1.4175(19) .
C1 C2 1.4309(19) .
C1 C5 1.4440(19) .
C2 C3 1.4360(19) .
C3 C4 1.4318(19) .
C4 C5 1.4270(19) .
C5 C6 1.4211(19) .
C6 C7 1.372(2) .
C7 C8 1.418(2) .
C8 C9 1.366(2) .
