#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:42:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179124 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308672.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_4308672
loop_
_publ_author_name
'Timothy J. Boyle'
'Scott D. Bunge'
'Todd M. Alam'
'Gregory P. Holland'
'Thomas J. Headley'
'Gabriel Avilucea'
_publ_contact_author_name        'Timothy J. Boyle'
_publ_section_title
;
Cadmium Amido Alkoxide and Alkoxide Precursors for the Synthesis of
Nanocrystalline CdE (E = S, Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1309
_journal_page_last               1318
_journal_paper_doi               10.1021/ic0485155
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C32 H68 Cd2 N4 O2 Si4'
_chemical_formula_sum            'C32 H68 Cd2 N4 O2 Si4'
_chemical_formula_weight         878.06
_chemical_name_common            '(1) (Cd(ONep)(N(Si(CH3)3)2)(py))2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                98.7510(10)
_cell_angle_beta                 109.9070(10)
_cell_angle_gamma                98.741(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5720(10)
_cell_length_b                   10.1847(10)
_cell_length_c                   12.5815(12)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.32
_cell_volume                     1112.09(19)
_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      203(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7890
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0284
_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)+(0.0333P)²+0.2309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3530
_reflns_number_total             3886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485155si20041027_111313_2.cif
_cod_data_source_block           jan271s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308672
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.46269(2) 0.950669(19) 0.859555(16) 0.03118(8) Uani 1 1 d . . .
O1 O 0.4023(2) 0.87606(17) 0.99778(16) 0.0328(4) Uani 1 1 d . . .
N1 N 0.4888(3) 0.8091(2) 0.72903(19) 0.0339(5) Uani 1 1 d . . .
N2 N 0.2736(3) 1.0612(2) 0.7729(2) 0.0377(6) Uani 1 1 d . . .
Si1 Si 0.66492(10) 0.82925(8) 0.72273(7) 0.0372(2) Uani 1 1 d . . .
Si2 Si 0.33289(10) 0.69022(8) 0.63541(7) 0.0389(2) Uani 1 1 d . . .
C1 C 0.4057(3) 0.7376(3) 0.9998(3) 0.0347(6) Uani 1 1 d . . .
H1A H 0.5073 0.7333 1.0514 0.042 Uiso 1 1 calc R . .
H1B H 0.3900 0.6890 0.9218 0.042 Uiso 1 1 calc R . .
C2 C 0.2876(3) 0.6637(3) 1.0394(3) 0.0403(7) Uani 1 1 d . . .
C3 C 0.3192(5) 0.7275(4) 1.1649(3) 0.0649(11) Uani 1 1 d . . .
H3A H 0.3091 0.8215 1.1713 0.097 Uiso 1 1 calc R . .
H3B H 0.4219 0.7246 1.2129 0.097 Uiso 1 1 calc R . .
H3C H 0.2469 0.6774 1.1907 0.097 Uiso 1 1 calc R . .
C4 C 0.1287(4) 0.6697(4) 0.9626(4) 0.0711(12) Uani 1 1 d . . .
H4A H 0.1223 0.7640 0.9637 0.107 Uiso 1 1 calc R . .
H4B H 0.0552 0.6268 0.9911 0.107 Uiso 1 1 calc R . .
H4C H 0.1070 0.6222 0.8839 0.107 Uiso 1 1 calc R . .
C5 C 0.3039(4) 0.5153(3) 1.0303(3) 0.0550(9) Uani 1 1 d . . .
H5A H 0.2307 0.4653 1.0554 0.082 Uiso 1 1 calc R . .
H5B H 0.4061 0.5125 1.0792 0.082 Uiso 1 1 calc R . .
H5C H 0.2850 0.4742 0.9505 0.082 Uiso 1 1 calc R . .
C6 C 0.8148(4) 0.9041(3) 0.8698(3) 0.0503(8) Uani 1 1 d . . .
H6A H 0.7947 0.9885 0.9024 0.075 Uiso 1 1 calc R . .
H6B H 0.9139 0.9222 0.8636 0.075 Uiso 1 1 calc R . .
H6C H 0.8137 0.8405 0.9197 0.075 Uiso 1 1 calc R . .
C7 C 0.6871(4) 0.9427(4) 0.6229(3) 0.0590(9) Uani 1 1 d . . .
H7A H 0.6144 0.9020 0.5450 0.088 Uiso 1 1 calc R . .
H7B H 0.7896 0.9541 0.6230 0.088 Uiso 1 1 calc R . .
H7C H 0.6688 1.0308 0.6489 0.088 Uiso 1 1 calc R . .
C8 C 0.7132(4) 0.6654(4) 0.6711(3) 0.0620(10) Uani 1 1 d . . .
H8A H 0.7077 0.6046 0.7225 0.093 Uiso 1 1 calc R . .
H8B H 0.8154 0.6841 0.6707 0.093 Uiso 1 1 calc R . .
H8C H 0.6413 0.6229 0.5932 0.093 Uiso 1 1 calc R . .
C9 C 0.3077(4) 0.6866(3) 0.4803(3) 0.0516(9) Uani 1 1 d . . .
H9A H 0.2950 0.7748 0.4636 0.077 Uiso 1 1 calc R . .
H9B H 0.2183 0.6175 0.4299 0.077 Uiso 1 1 calc R . .
H9C H 0.3968 0.6654 0.4673 0.077 Uiso 1 1 calc R . .
C10 C 0.3388(4) 0.5128(3) 0.6579(3) 0.0600(10) Uani 1 1 d . . .
H10A H 0.4278 0.4876 0.6476 0.090 Uiso 1 1 calc R . .
H10B H 0.2477 0.4499 0.6021 0.090 Uiso 1 1 calc R . .
H10C H 0.3441 0.5093 0.7358 0.090 Uiso 1 1 calc R . .
C11 C 0.1525(4) 0.7241(4) 0.6503(3) 0.0597(10) Uani 1 1 d . . .
H11A H 0.1636 0.7359 0.7309 0.090 Uiso 1 1 calc R . .
H11B H 0.0688 0.6477 0.6040 0.090 Uiso 1 1 calc R . .
H11C H 0.1318 0.8061 0.6236 0.090 Uiso 1 1 calc R . .
C12 C 0.1878(4) 1.1053(4) 0.8279(3) 0.0541(9) Uani 1 1 d . . .
H12 H 0.2007 1.0867 0.9012 0.065 Uiso 1 1 calc R . .
C13 C 0.0792(4) 1.1783(4) 0.7803(5) 0.0789(13) Uani 1 1 d . . .
H13 H 0.0191 1.2084 0.8203 0.095 Uiso 1 1 calc R . .
C14 C 0.0622(5) 1.2051(4) 0.6733(5) 0.0784(14) Uani 1 1 d . . .
H14 H -0.0095 1.2549 0.6394 0.094 Uiso 1 1 calc R . .
C15 C 0.1487(5) 1.1596(4) 0.6175(4) 0.0696(12) Uani 1 1 d . . .
H15 H 0.1379 1.1766 0.5440 0.083 Uiso 1 1 calc R . .
C16 C 0.2523(4) 1.0884(3) 0.6693(3) 0.0494(8) Uani 1 1 d . . .
H16 H 0.3120 1.0567 0.6295 0.059 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
N1 Cd1 O1 139.93(8) . 2_677 ?
N1 Cd1 O1 119.09(8) . . ?
O1 Cd1 O1 82.07(7) 2_677 . ?
N1 Cd1 N2 109.00(9) . . ?
O1 Cd1 N2 95.36(8) 2_677 . ?
O1 Cd1 N2 105.63(8) . . ?
N1 Cd1 Cd1 145.93(6) . 2_677 ?
O1 Cd1 Cd1 41.34(5) 2_677 2_677 ?
O1 Cd1 Cd1 40.73(5) . 2_677 ?
N2 Cd1 Cd1 103.96(6) . 2_677 ?
C1 O1 Cd1 125.17(16) . 2_677 ?
C1 O1 Cd1 115.25(15) . . ?
Cd1 O1 Cd1 97.93(7) 2_677 . ?
Si1 N1 Si2 124.97(13) . . ?
Si1 N1 Cd1 116.38(12) . . ?
Si2 N1 Cd1 118.58(12) . . ?
C12 N2 C16 117.7(3) . . ?
C12 N2 Cd1 120.9(2) . . ?
C16 N2 Cd1 121.4(2) . . ?
N1 Si1 C6 110.62(13) . . ?
N1 Si1 C7 111.65(15) . . ?
C6 Si1 C7 108.57(16) . . ?
N1 Si1 C8 113.79(15) . . ?
C6 Si1 C8 105.36(17) . . ?
C7 Si1 C8 106.53(17) . . ?
N1 Si2 C11 112.05(14) . . ?
N1 Si2 C9 111.97(14) . . ?
C11 Si2 C9 106.30(17) . . ?
N1 Si2 C10 113.29(14) . . ?
C11 Si2 C10 105.59(17) . . ?
C9 Si2 C10 107.16(16) . . ?
O1 C1 C2 114.9(2) . . ?
O1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
O1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C4 C2 C3 110.3(3) . . ?
C4 C2 C1 110.2(3) . . ?
C3 C2 C1 109.9(3) . . ?
C4 C2 C5 110.1(3) . . ?
C3 C2 C5 109.0(3) . . ?
C1 C2 C5 107.3(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 121.9(4) . . ?
N2 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 123.7(4) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.123(2) . ?
Cd1 O1 2.1840(18) 2_677 ?
Cd1 O1 2.2111(18) . ?
Cd1 N2 2.320(2) . ?
Cd1 Cd1 3.3153(5) 2_677 ?
O1 C1 1.419(3) . ?
O1 Cd1 2.1839(18) 2_677 ?
N1 Si1 1.697(2) . ?
N1 Si2 1.703(2) . ?
N2 C12 1.326(4) . ?
N2 C16 1.328(4) . ?
Si1 C6 1.869(3) . ?
Si1 C7 1.872(3) . ?
Si1 C8 1.879(3) . ?
Si2 C11 1.875(4) . ?
Si2 C9 1.877(3) . ?
Si2 C10 1.877(3) . ?
C1 C2 1.527(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C4 1.515(4) . ?
C2 C3 1.520(5) . ?
C2 C5 1.534(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.345(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.362(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
