#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:24:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178507 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/90/4069070.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_4069070
loop_
_publ_author_name
'Zhu, Zhongliang'
'Fettinger, James C.'
'Olmstead, Marilyn M.'
'Power, Philip P.'
_publ_section_title
;
 Steric Enhancement of Group 12 Metal Hydride Stability and the Reaction
 of an Arylzinc Hydride with Tetramethylpiperidinyl Oxide (TEMPO)
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2091
_journal_paper_doi               10.1021/om900005t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C36 H50 Cd'
_chemical_formula_sum            'C36 H50 Cd'
_chemical_formula_weight         595.16
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9195(3)
_cell_length_b                   25.5730(11)
_cell_length_c                   16.1398(7)
_cell_measurement_reflns_used    7635
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.52
_cell_volume                     3268.7(2)
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_collection       'Apex2 (2.1.2.21) (Bruker, 2005)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'ω and φ'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27663
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_type   'Empirical, SADABS (multi-scan)'
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0289
_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)+(0.0282P)²+3.1522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3402
_reflns_number_total             3836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900005t_si_003.cif
_cod_data_source_block           1385ffmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               4069070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
Cd1 Cd 0.21949(3) 0.2500 0.071759(12) 0.02378(7) Uani 1 2 d S
H1 H 0.031(5) 0.2500 0.133(3) 0.061(13) Uiso 1 2 d S
C1 C 0.4261(3) 0.2500 -0.01197(15) 0.0153(5) Uani 1 2 d S
C2 C 0.4908(2) 0.29726(6) -0.04277(11) 0.0155(3) Uani 1 1 d .
C3 C 0.6134(2) 0.29703(7) -0.10464(11) 0.0192(4) Uani 1 1 d .
H3 H 0.6563 0.3292 -0.1254 0.023 Uiso 1 1 calc R
C4 C 0.6733(4) 0.2500 -0.13615(17) 0.0226(5) Uani 1 2 d S
H4 H 0.7551 0.2500 -0.1792 0.027 Uiso 1 2 calc SR
C5 C 0.4250(2) 0.34768(6) -0.00771(11) 0.0157(3) Uani 1 1 d .
C6 C 0.2907(2) 0.37361(7) -0.04691(11) 0.0182(3) Uani 1 1 d .
C7 C 0.2248(2) 0.41893(7) -0.01052(12) 0.0203(4) Uani 1 1 d .
H7 H 0.1333 0.4364 -0.0367 0.024 Uiso 1 1 calc R
C8 C 0.2893(3) 0.43901(7) 0.06264(11) 0.0211(4) Uani 1 1 d .
C9 C 0.4230(3) 0.41305(7) 0.10003(11) 0.0211(4) Uani 1 1 d .
H9 H 0.4681 0.4265 0.1502 0.025 Uiso 1 1 calc R
C10 C 0.4935(2) 0.36774(7) 0.06623(11) 0.0191(4) Uani 1 1 d .
C11 C 0.2163(3) 0.35395(7) -0.12821(12) 0.0220(4) Uani 1 1 d .
H11 H 0.2785 0.3214 -0.1441 0.026 Uiso 1 1 calc R
C12 C 0.0299(3) 0.33997(9) -0.12038(15) 0.0364(5) Uani 1 1 d .
H12A H 0.0153 0.3140 -0.0763 0.055 Uiso 1 1 calc R
H12B H -0.0105 0.3255 -0.1730 0.055 Uiso 1 1 calc R
H12C H -0.0349 0.3715 -0.1068 0.055 Uiso 1 1 calc R
C13 C 0.2422(3) 0.39396(9) -0.19718(12) 0.0307(5) Uani 1 1 d .
H13A H 0.1803 0.4261 -0.1838 0.046 Uiso 1 1 calc R
H13B H 0.2002 0.3796 -0.2496 0.046 Uiso 1 1 calc R
H13C H 0.3628 0.4019 -0.2025 0.046 Uiso 1 1 calc R
C14 C 0.2165(3) 0.48886(7) 0.09939(12) 0.0256(4) Uani 1 1 d .
H14 H 0.1214 0.5001 0.0628 0.031 Uiso 1 1 calc R
C15 C 0.1439(3) 0.48021(8) 0.18549(13) 0.0320(5) Uani 1 1 d .
H15A H 0.0613 0.4517 0.1837 0.048 Uiso 1 1 calc R
H15B H 0.0884 0.5123 0.2045 0.048 Uiso 1 1 calc R
H15C H 0.2352 0.4711 0.2238 0.048 Uiso 1 1 calc R
C16 C 0.3470(3) 0.53272(7) 0.09920(14) 0.0334(5) Uani 1 1 d .
H16A H 0.2941 0.5652 0.1184 0.050 Uiso 1 1 calc R
H16B H 0.3901 0.5377 0.0428 0.050 Uiso 1 1 calc R
H16C H 0.4404 0.5235 0.1362 0.050 Uiso 1 1 calc R
C17 C 0.6460(3) 0.34241(7) 0.10747(12) 0.0231(4) Uani 1 1 d .
H17 H 0.6727 0.3096 0.0764 0.028 Uiso 1 1 calc R
C18 C 0.6122(3) 0.32742(10) 0.19758(14) 0.0371(5) Uani 1 1 d .
H18A H 0.7107 0.3091 0.2201 0.056 Uiso 1 1 calc R
H18B H 0.5132 0.3045 0.2003 0.056 Uiso 1 1 calc R
H18C H 0.5911 0.3591 0.2302 0.056 Uiso 1 1 calc R
C19 C 0.8000(3) 0.37830(10) 0.10167(15) 0.0352(5) Uani 1 1 d .
H19A H 0.7781 0.4106 0.1326 0.053 Uiso 1 1 calc R
H19B H 0.8219 0.3868 0.0435 0.053 Uiso 1 1 calc R
H19C H 0.8986 0.3605 0.1252 0.053 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'
Cd Cd -0.8075 1.2024 '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
C1 Cd1 H1 174.2(14) . .
C2 C1 C2 118.8(2) . 7_565
C2 C1 Cd1 120.47(11) . .
C2 C1 Cd1 120.47(11) 7_565 .
C3 C2 C1 120.31(16) . .
C3 C2 C5 121.05(15) . .
C1 C2 C5 118.63(16) . .
C4 C3 C2 120.28(17) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C3 119.9(2) . 7_565
C3 C4 H4 120.0 . .
C3 C4 H4 120.0 7_565 .
C6 C5 C10 120.12(16) . .
C6 C5 C2 119.90(15) . .
C10 C5 C2 119.92(16) . .
C7 C6 C5 118.97(17) . .
C7 C6 C11 119.33(16) . .
C5 C6 C11 121.70(16) . .
C8 C7 C6 121.79(17) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C9 118.35(17) . .
C7 C8 C14 120.24(17) . .
C9 C8 C14 121.40(17) . .
C8 C9 C10 122.12(17) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C9 C10 C5 118.64(17) . .
C9 C10 C17 119.91(16) . .
C5 C10 C17 121.40(16) . .
C12 C11 C6 112.39(17) . .
C12 C11 C13 110.39(17) . .
C6 C11 C13 110.78(16) . .
C12 C11 H11 107.7 . .
C6 C11 H11 107.7 . .
C13 C11 H11 107.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 C15 112.22(16) . .
C8 C14 C16 111.05(17) . .
C15 C14 C16 111.41(17) . .
C8 C14 H14 107.3 . .
C15 C14 H14 107.3 . .
C16 C14 H14 107.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C10 C17 C18 112.56(17) . .
C10 C17 C19 110.50(16) . .
C18 C17 C19 110.41(18) . .
C10 C17 H17 107.7 . .
C18 C17 H17 107.7 . .
C19 C17 H17 107.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 C1 2.122(2) .
Cd1 H1 1.79(4) .
C1 C2 1.404(2) .
C1 C2 1.404(2) 7_565
C2 C3 1.393(3) .
C2 C5 1.501(2) .
C3 C4 1.389(2) .
C3 H3 0.9500 .
C4 C3 1.389(2) 7_565
C4 H4 0.9500 .
C5 C6 1.404(3) .
C5 C10 1.408(2) .
C6 C7 1.400(2) .
C6 C11 1.524(3) .
C7 C8 1.385(3) .
C7 H7 0.9500 .
C8 C9 1.388(3) .
C8 C14 1.520(2) .
C9 C10 1.397(2) .
C9 H9 0.9500 .
C10 C17 1.523(3) .
C11 C12 1.524(3) .
C11 C13 1.526(3) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.520(3) .
C14 C16 1.525(3) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.528(3) .
C17 C19 1.529(3) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
