#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:49:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178583 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/94/4069432.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_4069432
loop_
_publ_author_name
'Kunz, Kerstin'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Photochemistry of Cymantrenyl Scorpionates: Formation of a Novel Tritopic
 Cyclopentadienyl/Scorpionate Hybrid Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3079
_journal_paper_doi               10.1021/om900190r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C22 H36 K2 O4'
_chemical_formula_weight         442.71
_chemical_name_systematic        ?
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 94.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.521(3)
_cell_length_b                   8.748(2)
_cell_length_c                   13.959(5)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      3.7
_cell_volume                     1281.0(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.2957
_diffrn_reflns_av_sigmaI/netI    0.1610
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            14273
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.985
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.2531
_refine_ls_R_factor_gt           0.1845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4470
_refine_ls_wR_factor_ref         0.4795
_reflns_number_gt                1147
_reflns_number_total             2261
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900190r_si_001.cif
_cod_data_source_block           wa464
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4069432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
K1 K 0.7500 0.0533(4) 0.2500 0.0521(13) Uani 1 2 d S
K2 K 0.2500 0.2929(4) 0.2500 0.0470(12) Uani 1 2 d S
C1 C 0.723(2) -0.215(2) 0.4409(13) 0.097(7) Uani 1 1 d .
H1A H 0.7558 -0.1238 0.4750 0.146 Uiso 1 1 calc R
H1B H 0.7510 -0.3066 0.4769 0.146 Uiso 1 1 calc R
H1C H 0.6292 -0.2116 0.4350 0.146 Uiso 1 1 calc R
O1 O 0.7670(10) -0.2195(12) 0.3511(9) 0.073(3) Uani 1 1 d .
C2 C 0.7243(17) -0.3453(16) 0.2969(13) 0.081(6) Uani 1 1 d .
H2A H 0.6300 -0.3436 0.2885 0.097 Uiso 1 1 calc R
H2B H 0.7505 -0.4403 0.3316 0.097 Uiso 1 1 calc R
C11 C 0.5357(10) 0.2795(13) 0.2130(11) 0.047(3) Uani 1 1 d .
H11 H 0.5626 0.3650 0.1777 0.056 Uiso 1 1 calc R
C12 C 0.5391(9) 0.2687(13) 0.3129(11) 0.046(3) Uani 1 1 d .
H12 H 0.5680 0.3440 0.3585 0.055 Uiso 1 1 calc R
C13 C 0.4898(10) 0.1198(17) 0.3321(12) 0.060(4) Uani 1 1 d .
H13 H 0.4807 0.0787 0.3942 0.072 Uiso 1 1 calc R
C14 C 0.4576(13) 0.0452(16) 0.2460(10) 0.053(3) Uani 1 1 d .
H14 H 0.4226 -0.0546 0.2386 0.064 Uiso 1 1 calc R
C15 C 0.4858(11) 0.1429(16) 0.1734(10) 0.051(3) Uani 1 1 d .
H15 H 0.4734 0.1211 0.1066 0.062 Uiso 1 1 calc R
O21 O 0.2603(11) 0.5298(13) 0.1204(9) 0.084(4) Uani 1 1 d .
C22 C 0.3687(16) 0.609(2) 0.0853(16) 0.089(6) Uani 1 1 d .
H22A H 0.4094 0.5439 0.0382 0.107 Uiso 1 1 calc R
H22B H 0.4326 0.6312 0.1393 0.107 Uiso 1 1 calc R
C23 C 0.3225(19) 0.751(2) 0.0398(15) 0.085(5) Uani 1 1 d .
H23A H 0.3828 0.8360 0.0550 0.102 Uiso 1 1 calc R
H23B H 0.3098 0.7393 -0.0308 0.102 Uiso 1 1 calc R
C24 C 0.2023(16) 0.7776(18) 0.0813(11) 0.070(4) Uani 1 1 d .
H24A H 0.1409 0.8272 0.0338 0.084 Uiso 1 1 calc R
H24B H 0.2150 0.8448 0.1382 0.084 Uiso 1 1 calc R
C25 C 0.1540(16) 0.627(2) 0.1091(16) 0.087(6) Uani 1 1 d .
H25A H 0.1120 0.6349 0.1700 0.104 Uiso 1 1 calc R
H25B H 0.0914 0.5874 0.0586 0.104 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'
K K 0.2009 0.2494 '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
O1 K1 O1 61.1(5) 2_655 .
O1 K1 C15 115.3(4) 2_655 2_655
O1 K1 C15 91.2(4) . 2_655
O1 K1 C15 91.2(4) 2_655 .
O1 K1 C15 115.3(4) . .
C15 K1 C15 149.7(5) 2_655 .
O1 K1 C11 132.2(3) 2_655 2_655
O1 K1 C11 117.4(3) . 2_655
C15 K1 C11 26.9(3) 2_655 2_655
C15 K1 C11 123.3(4) . 2_655
O1 K1 C11 117.4(3) 2_655 .
O1 K1 C11 132.2(3) . .
C15 K1 C11 123.3(4) 2_655 .
C15 K1 C11 26.9(3) . .
C11 K1 C11 97.9(4) 2_655 .
O1 K1 C14 90.9(4) 2_655 2_655
O1 K1 C14 86.9(3) . 2_655
C15 K1 C14 26.1(4) 2_655 2_655
C15 K1 C14 155.5(4) . 2_655
C11 K1 C14 43.7(3) 2_655 2_655
C11 K1 C14 138.8(3) . 2_655
O1 K1 C14 86.9(3) 2_655 .
O1 K1 C14 90.9(4) . .
C15 K1 C14 155.5(4) 2_655 .
C15 K1 C14 26.1(4) . .
C11 K1 C14 138.8(3) 2_655 .
C11 K1 C14 43.7(3) . .
C14 K1 C14 177.4(5) 2_655 .
O1 K1 C12 113.6(3) 2_655 2_655
O1 K1 C12 130.5(3) . 2_655
C15 K1 C12 43.7(4) 2_655 2_655
C15 K1 C12 113.9(3) . 2_655
C11 K1 C12 26.4(3) 2_655 2_655
C11 K1 C12 95.4(3) . 2_655
C14 K1 C12 43.9(3) 2_655 2_655
C14 K1 C12 138.5(4) . 2_655
O1 K1 C12 130.6(3) 2_655 .
O1 K1 C12 113.6(3) . .
C15 K1 C12 113.9(3) 2_655 .
C15 K1 C12 43.7(4) . .
C11 K1 C12 95.4(3) 2_655 .
C11 K1 C12 26.4(3) . .
C14 K1 C12 138.5(4) 2_655 .
C14 K1 C12 43.9(3) . .
C12 K1 C12 104.8(4) 2_655 .
O1 K1 C13 89.9(4) 2_655 2_655
O1 K1 C13 109.0(4) . 2_655
C15 K1 C13 42.6(4) 2_655 2_655
C15 K1 C13 129.6(4) . 2_655
C11 K1 C13 43.2(4) 2_655 2_655
C11 K1 C13 118.9(4) . 2_655
C14 K1 C13 25.9(4) 2_655 2_655
C14 K1 C13 155.2(4) . 2_655
C12 K1 C13 26.8(3) 2_655 2_655
C12 K1 C13 131.6(4) . 2_655
O1 K1 C13 109.0(4) 2_655 .
O1 K1 C13 89.9(4) . .
C15 K1 C13 129.6(4) 2_655 .
C15 K1 C13 42.6(4) . .
C11 K1 C13 118.9(4) 2_655 .
C11 K1 C13 43.2(4) . .
C14 K1 C13 155.2(4) 2_655 .
C14 K1 C13 25.9(4) . .
C12 K1 C13 131.6(4) 2_655 .
C12 K1 C13 26.8(3) . .
C13 K1 C13 158.4(6) 2_655 .
O21 K2 O21 82.6(5) . 2
O21 K2 C15 128.5(3) . 2
O21 K2 C15 91.1(4) 2 2
O21 K2 C15 91.1(4) . .
O21 K2 C15 128.5(3) 2 .
C15 K2 C15 129.4(5) 2 .
O21 K2 C14 127.1(4) . 2
O21 K2 C14 117.0(4) 2 2
C15 K2 C14 25.8(4) 2 2
C15 K2 C14 107.4(4) . 2
O21 K2 C14 117.0(4) . .
O21 K2 C14 127.1(4) 2 .
C15 K2 C14 107.4(4) 2 .
C15 K2 C14 25.8(4) . .
C14 K2 C14 90.6(5) 2 .
O21 K2 C13 101.4(4) . 2
O21 K2 C13 122.7(4) 2 2
C15 K2 C13 42.3(4) 2 2
C15 K2 C13 108.7(4) . 2
C14 K2 C13 26.0(4) 2 2
C14 K2 C13 102.0(4) . 2
O21 K2 C13 122.7(4) . .
O21 K2 C13 101.4(4) 2 .
C15 K2 C13 108.7(4) 2 .
C15 K2 C13 42.3(4) . .
C14 K2 C13 102.0(4) 2 .
C14 K2 C13 26.0(4) . .
C13 K2 C13 121.2(6) 2 .
O21 K2 C11 80.3(3) . .
O21 K2 C11 103.0(3) 2 .
C15 K2 C11 149.8(3) 2 .
C15 K2 C11 26.3(3) . .
C14 K2 C11 132.6(4) 2 .
C14 K2 C11 43.1(3) . .
C13 K2 C11 134.2(4) 2 .
C13 K2 C11 42.8(4) . .
O21 K2 C11 103.0(3) . 2
O21 K2 C11 80.3(3) 2 2
C15 K2 C11 26.3(3) 2 2
C15 K2 C11 149.8(3) . 2
C14 K2 C11 43.1(3) 2 2
C14 K2 C11 132.6(4) . 2
C13 K2 C11 42.8(4) 2 2
C13 K2 C11 134.2(4) . 2
C11 K2 C11 175.7(4) . 2
O21 K2 C12 87.3(3) . 2
O21 K2 C12 98.6(3) 2 2
C15 K2 C12 43.1(3) 2 2
C15 K2 C12 132.2(3) . 2
C14 K2 C12 43.7(3) 2 2
C14 K2 C12 128.8(4) . 2
C13 K2 C12 26.8(3) 2 2
C13 K2 C12 145.7(4) . 2
C11 K2 C12 153.3(3) . 2
C11 K2 C12 26.0(3) 2 2
O21 K2 C12 98.6(3) . .
O21 K2 C12 87.3(3) 2 .
C15 K2 C12 132.2(3) 2 .
C15 K2 C12 43.1(3) . .
C14 K2 C12 128.8(4) 2 .
C14 K2 C12 43.7(3) . .
C13 K2 C12 145.7(4) 2 .
C13 K2 C12 26.8(3) . .
C11 K2 C12 26.0(3) . .
C11 K2 C12 153.3(3) 2 .
C12 K2 C12 172.2(4) 2 .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C1 O1 C2 113.7(13) . .
C1 O1 K1 115.3(10) . .
C2 O1 K1 113.5(10) . .
O1 C2 C2 111.3(12) . 2_655
O1 C2 H2A 109.4 . .
C2 C2 H2A 109.4 2_655 .
O1 C2 H2B 109.4 . .
C2 C2 H2B 109.4 2_655 .
H2A C2 H2B 108.0 . .
C12 C11 C15 108.4(11) . .
C12 C11 K1 79.7(6) . .
C15 C11 K1 76.1(7) . .
C12 C11 K2 77.7(6) . .
C15 C11 K2 76.0(7) . .
K1 C11 K2 136.1(4) . .
C12 C11 H11 125.8 . .
C15 C11 H11 125.8 . .
K1 C11 H11 110.9 . .
K2 C11 H11 112.9 . .
C11 C12 C13 105.4(11) . .
C11 C12 K1 73.9(6) . .
C13 C12 K1 77.1(7) . .
C11 C12 K2 76.3(6) . .
C13 C12 K2 75.8(6) . .
K1 C12 K2 132.1(4) . .
C11 C12 H12 127.3 . .
C13 C12 H12 127.3 . .
K1 C12 H12 114.4 . .
K2 C12 H12 113.5 . .
C14 C13 C12 109.5(14) . .
C14 C13 K2 76.7(8) . .
C12 C13 K2 77.4(7) . .
C14 C13 K1 75.9(8) . .
C12 C13 K1 76.1(7) . .
K2 C13 K1 132.4(6) . .
C14 C13 H13 125.3 . .
C12 C13 H13 125.3 . .
K2 C13 H13 112.8 . .
K1 C13 H13 114.8 . .
C15 C14 C13 107.1(13) . .
C15 C14 K1 74.2(7) . .
C13 C14 K1 78.2(8) . .
C15 C14 K2 76.7(8) . .
C13 C14 K2 77.3(7) . .
K1 C14 K2 133.9(5) . .
C15 C14 H14 126.4 . .
C13 C14 H14 126.4 . .
K1 C14 H14 113.7 . .
K2 C14 H14 112.3 . .
C14 C15 C11 109.5(12) . .
C14 C15 K1 79.7(8) . .
C11 C15 K1 76.9(6) . .
C14 C15 K2 77.5(8) . .
C11 C15 K2 77.7(7) . .
K1 C15 K2 137.5(5) . .
C14 C15 H15 125.2 . .
C11 C15 H15 125.2 . .
K1 C15 H15 110.5 . .
K2 C15 H15 111.9 . .
C25 O21 C22 108.3(12) . .
C25 O21 K2 117.3(10) . .
C22 O21 K2 130.5(9) . .
O21 C22 C23 107.9(14) . .
O21 C22 H22A 110.1 . .
C23 C22 H22A 110.1 . .
O21 C22 H22B 110.1 . .
C23 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
C24 C23 C22 103.5(14) . .
C24 C23 H23A 111.1 . .
C22 C23 H23A 111.1 . .
C24 C23 H23B 111.1 . .
C22 C23 H23B 111.1 . .
H23A C23 H23B 109.0 . .
C23 C24 C25 106.9(14) . .
C23 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
C23 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.6 . .
O21 C25 C24 106.5(13) . .
O21 C25 H25A 110.4 . .
C24 C25 H25A 110.4 . .
O21 C25 H25B 110.4 . .
C24 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.771(12) 2_655
K1 O1 2.771(12) .
K1 C15 3.006(11) 2_655
K1 C15 3.006(11) .
K1 C11 3.016(11) 2_655
K1 C11 3.016(11) .
K1 C14 3.074(14) 2_655
K1 C14 3.074(14) .
K1 C12 3.089(11) 2_655
K1 C12 3.089(11) .
K1 C13 3.102(12) 2_655
K1 C13 3.102(12) .
K2 O21 2.758(11) .
K2 O21 2.759(11) 2
K2 C15 3.070(14) 2
K2 C15 3.070(14) .
K2 C14 3.080(13) 2
K2 C14 3.080(13) .
K2 C13 3.088(13) 2
K2 C13 3.088(13) .
K2 C11 3.090(11) .
K2 C11 3.090(11) 2
K2 C12 3.108(10) 2
K2 C12 3.108(10) .
C1 O1 1.37(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O1 C2 1.390(19) .
C2 C2 1.45(3) 2_655
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C11 C12 1.396(18) .
C11 C15 1.402(18) .
C11 H11 0.9500 .
C12 C13 1.435(18) .
C12 H12 0.9500 .
C13 C14 1.39(2) .
C13 H13 0.9500 .
C14 C15 1.376(19) .
C14 H14 0.9500 .
C15 H15 0.9500 .
O21 C25 1.404(18) .
O21 C22 1.450(19) .
C22 C23 1.46(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.45(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.47(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
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_4
O1 K1 O1 C1 -149.7(13) 2_655 .
C15 K1 O1 C1 91.8(12) 2_655 .
C15 K1 O1 C1 -73.2(12) . .
C11 K1 O1 C1 85.0(12) 2_655 .
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C11 K1 C11 C15 161.7(10) 2_655 .
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C25 O21 C22 C23 -7(2) . .
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O21 C22 C23 C24 21(2) . .
C22 C23 C24 C25 -27(2) . .
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K2 O21 C25 C24 151.0(11) . .
C23 C24 C25 O21 23(2) . .
