#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019852.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_7019852
loop_
_publ_author_name
'Boyle, Timothy J.'
'Doan, Thu Q.'
'Steele, Leigh Anna M.'
'Apblett, Christopher'
'Hoppe, Sarah M.'
'Hawthorne, Krista'
'Kalinich, Robin M.'
'Sigmund, Wolfgang M.'
_publ_section_title
;
 Tin(ii) amide/alkoxide coordination compounds for production of Sn-based
 nanowires for lithium ion battery anode materials.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9349
_journal_page_last               9364
_journal_paper_doi               10.1039/c2dt30772c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C40 H52 O4 Sn2'
_chemical_formula_weight         834.20
_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                63.389(4)
_cell_angle_beta                 71.234(5)
_cell_angle_gamma                84.577(5)
_cell_formula_units_Z            1
_cell_length_a                   8.360(4)
_cell_length_b                   11.187(5)
_cell_length_c                   12.069(6)
_cell_measurement_reflns_used    5854
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.58
_cell_volume                     953.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6825
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+0.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                3223
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30772c.txt
_cod_data_source_block           10oc011_0m
_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_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019852
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
Sn1 Sn 0.712008(16) 0.558788(13) 0.948934(13) 0.02299(6) Uani 1 1 d .
O1 O 0.76227(18) 0.37676(14) 1.08271(14) 0.0262(3) Uani 1 1 d .
O2 O 0.54834(17) 0.45623(13) 0.90673(13) 0.0227(3) Uani 1 1 d .
C1 C 0.8381(2) 0.3632(2) 1.1711(2) 0.0240(4) Uani 1 1 d .
C2 C 0.8691(3) 0.4757(2) 1.1861(2) 0.0302(5) Uani 1 1 d .
H2 H 0.8389 0.5590 1.1335 0.036 Uiso 1 1 calc R
C3 C 0.9435(3) 0.4660(3) 1.2772(2) 0.0372(6) Uani 1 1 d .
H3 H 0.9645 0.5422 1.2841 0.045 Uiso 1 1 calc R
C4 C 0.9858(3) 0.3432(3) 1.3569(2) 0.0384(6) Uani 1 1 d .
H4 H 1.0344 0.3350 1.4191 0.046 Uiso 1 1 calc R
C5 C 0.9552(3) 0.2313(2) 1.3436(2) 0.0354(5) Uani 1 1 d .
H5 H 0.9835 0.1485 1.3988 0.042 Uiso 1 1 calc R
C6 C 0.8843(3) 0.2367(2) 1.2515(2) 0.0278(5) Uani 1 1 d .
C7 C 0.8621(3) 0.1109(2) 1.2360(2) 0.0328(5) Uani 1 1 d .
C8 C 0.9762(3) 0.1304(2) 1.0996(2) 0.0394(6) Uani 1 1 d .
H8A H 1.0925 0.1394 1.0926 0.059 Uiso 1 1 calc R
H8B H 0.9476 0.2097 1.0341 0.059 Uiso 1 1 calc R
H8C H 0.9596 0.0542 1.0870 0.059 Uiso 1 1 calc R
C9 C 0.6767(3) 0.0836(2) 1.2528(3) 0.0399(6) Uani 1 1 d .
H9A H 0.6666 0.0029 1.2454 0.060 Uiso 1 1 calc R
H9B H 0.6417 0.1573 1.1863 0.060 Uiso 1 1 calc R
H9C H 0.6062 0.0736 1.3372 0.060 Uiso 1 1 calc R
C10 C 0.9153(4) -0.0144(3) 1.3370(3) 0.0491(7) Uani 1 1 d .
H10A H 1.0315 -0.0016 1.3283 0.074 Uiso 1 1 calc R
H10B H 0.9026 -0.0903 1.3227 0.074 Uiso 1 1 calc R
H10C H 0.8452 -0.0298 1.4232 0.074 Uiso 1 1 calc R
C11 C 0.5796(2) 0.5001(2) 0.77300(19) 0.0222(4) Uani 1 1 d .
C12 C 0.5720(3) 0.6362(2) 0.6968(2) 0.0267(5) Uani 1 1 d .
H12 H 0.5408 0.6929 0.7368 0.032 Uiso 1 1 calc R
C13 C 0.6097(3) 0.6891(2) 0.5629(2) 0.0325(5) Uani 1 1 d .
H13 H 0.6028 0.7802 0.5132 0.039 Uiso 1 1 calc R
C14 C 0.6577(3) 0.6048(2) 0.5043(2) 0.0370(5) Uani 1 1 d .
H14 H 0.6874 0.6391 0.4141 0.044 Uiso 1 1 calc R
C15 C 0.6618(3) 0.4688(2) 0.5800(2) 0.0341(5) Uani 1 1 d .
H15 H 0.6930 0.4134 0.5385 0.041 Uiso 1 1 calc R
C16 C 0.6211(3) 0.4109(2) 0.7157(2) 0.0251(4) Uani 1 1 d .
C17 C 0.6180(3) 0.2581(2) 0.7956(2) 0.0295(5) Uani 1 1 d .
C18 C 0.4401(3) 0.2056(2) 0.8933(3) 0.0434(6) Uani 1 1 d .
H18A H 0.4339 0.1094 0.9342 0.065 Uiso 1 1 calc R
H18B H 0.3577 0.2375 0.8481 0.065 Uiso 1 1 calc R
H18C H 0.4178 0.2370 0.9586 0.065 Uiso 1 1 calc R
C19 C 0.7485(3) 0.2205(2) 0.8687(3) 0.0412(6) Uani 1 1 d .
H19A H 0.7416 0.1252 0.9202 0.062 Uiso 1 1 calc R
H19B H 0.7257 0.2638 0.9247 0.062 Uiso 1 1 calc R
H19C H 0.8599 0.2490 0.8069 0.062 Uiso 1 1 calc R
C20 C 0.6573(3) 0.1854(3) 0.7092(3) 0.0424(6) Uani 1 1 d .
H20A H 0.7695 0.2130 0.6484 0.064 Uiso 1 1 calc R
H20B H 0.5771 0.2071 0.6622 0.064 Uiso 1 1 calc R
H20C H 0.6501 0.0904 0.7628 0.064 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'
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_3
O1 Sn1 O2 89.84(6) .
O1 Sn1 O2 89.43(6) 2_667
O2 Sn1 O2 75.04(7) 2_667
C1 O1 Sn1 123.92(13) .
C11 O2 Sn1 113.16(11) .
C11 O2 Sn1 124.17(11) 2_667
Sn1 O2 Sn1 104.96(6) 2_667
O1 C1 C2 120.02(19) .
O1 C1 C6 121.19(19) .
C2 C1 C6 118.8(2) .
C3 C2 C1 122.0(2) .
C3 C2 H2 119.0 .
C1 C2 H2 119.0 .
C4 C3 C2 119.5(2) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
C3 C4 C5 119.2(2) .
C3 C4 H4 120.4 .
C5 C4 H4 120.4 .
C4 C5 C6 123.3(2) .
C4 C5 H5 118.4 .
C6 C5 H5 118.4 .
C5 C6 C1 117.3(2) .
C5 C6 C7 121.1(2) .
C1 C6 C7 121.6(2) .
C10 C7 C6 111.9(2) .
C10 C7 C9 107.11(19) .
C6 C7 C9 111.59(19) .
C10 C7 C8 107.6(2) .
C6 C7 C8 108.62(18) .
C9 C7 C8 110.0(2) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 O2 117.64(18) .
C12 C11 C16 120.60(19) .
O2 C11 C16 121.75(18) .
C13 C12 C11 121.5(2) .
C13 C12 H12 119.3 .
C11 C12 H12 119.3 .
C14 C13 C12 118.9(2) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
C13 C14 C15 119.9(2) .
C13 C14 H14 120.1 .
C15 C14 H14 120.1 .
C14 C15 C16 123.0(2) .
C14 C15 H15 118.5 .
C16 C15 H15 118.5 .
C15 C16 C11 116.05(19) .
C15 C16 C17 120.77(19) .
C11 C16 C17 123.16(19) .
C19 C17 C20 107.7(2) .
C19 C17 C18 109.9(2) .
C20 C17 C18 106.67(19) .
C19 C17 C16 110.90(18) .
C20 C17 C16 111.99(19) .
C18 C17 C16 109.61(18) .
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 .
C17 C20 H20A 109.5 .
C17 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C17 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.0638(16) .
Sn1 O2 2.1718(15) .
Sn1 O2 2.2732(16) 2_667
O1 C1 1.355(3) .
O2 C11 1.399(3) .
O2 Sn1 2.2732(16) 2_667
C1 C2 1.407(3) .
C1 C6 1.414(3) .
C2 C3 1.388(3) .
C2 H2 0.9300 .
C3 C4 1.372(4) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 H4 0.9300 .
C5 C6 1.396(3) .
C5 H5 0.9300 .
C6 C7 1.535(3) .
C7 C10 1.533(3) .
C7 C9 1.539(3) .
C7 C8 1.541(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.390(3) .
C11 C16 1.412(3) .
C12 C13 1.383(3) .
C12 H12 0.9300 .
C13 C14 1.376(3) .
C13 H13 0.9300 .
C14 C15 1.383(3) .
C14 H14 0.9300 .
C15 C16 1.397(3) .
C15 H15 0.9300 .
C16 C17 1.538(3) .
C17 C19 1.531(3) .
C17 C20 1.532(3) .
C17 C18 1.537(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
