#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:25:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180078 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052443.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_7052443
loop_
_publ_author_name
'Veith, Michael'
'Ehses, Markus'
'Huch, Volker'
_publ_section_title
;
 Synthesis, solid-state molecular structure and solution dynamics of
 new alkoxy stannylene-transition metal complexes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              154
_journal_paper_doi               10.1039/b414662j
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C26 H36 Cr2 O14 Sn2'
_chemical_formula_weight         913.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 95.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.599(3)
_cell_length_b                   11.177(2)
_cell_length_c                   13.217(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1853.4(7)
_computing_cell_refinement       'STADI4 (Stoe, 1996)'
_computing_data_collection       'STADI4 (Stoe, 1996)'
_computing_data_reduction        'X-RED  (Stoe, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe AED2'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3460
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+3.2498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3204
_reflns_number_total             3460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414662j.txt
_cod_data_source_block           comp_3b
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7052443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Sn1 Sn 0.72178(3) 0.2500 0.85208(2) 0.03347(12) Uani 1 2 d S . .
Sn2 Sn 0.78460(3) 0.2500 0.61122(3) 0.03604(12) Uani 1 2 d S . .
Cr1 Cr 0.87414(7) 0.2500 0.99741(6) 0.0392(2) Uani 1 2 d S . .
Cr2 Cr 0.68931(8) 0.2500 0.42635(7) 0.0540(3) Uani 1 2 d S . .
O1 O 0.7380(2) 0.1369(2) 0.72701(18) 0.0382(6) Uani 1 1 d . . .
O2 O 0.5658(3) 0.2500 0.8259(3) 0.0530(11) Uani 1 2 d S . .
O3 O 0.9312(3) 0.2500 0.6758(3) 0.0522(10) Uani 1 2 d S . .
C1 C 0.7120(4) 0.0093(4) 0.7199(3) 0.0495(10) Uani 1 1 d . . .
C2 C 0.7109(5) -0.0400(4) 0.8261(4) 0.0657(13) Uani 1 1 d . . .
H2A H 0.6558 -0.0013 0.8597 0.099 Uiso 1 1 calc R . .
H2B H 0.7787 -0.0255 0.8634 0.099 Uiso 1 1 calc R . .
H2C H 0.6976 -0.1245 0.8228 0.099 Uiso 1 1 calc R . .
C3 C 0.6015(4) -0.0025(5) 0.6634(4) 0.0729(15) Uani 1 1 d . . .
H3A H 0.6024 0.0300 0.5963 0.109 Uiso 1 1 calc R . .
H3B H 0.5508 0.0406 0.6994 0.109 Uiso 1 1 calc R . .
H3C H 0.5818 -0.0854 0.6590 0.109 Uiso 1 1 calc R . .
C4 C 0.7987(5) -0.0507(4) 0.6658(4) 0.0700(14) Uani 1 1 d . . .
H4A H 0.7989 -0.0183 0.5985 0.105 Uiso 1 1 calc R . .
H4B H 0.7855 -0.1352 0.6616 0.105 Uiso 1 1 calc R . .
H4C H 0.8667 -0.0366 0.7029 0.105 Uiso 1 1 calc R . .
C5 C 0.4807(5) 0.2500 0.8894(5) 0.0572(16) Uani 1 2 d S . .
C6 C 0.3899(9) 0.2500 0.8354(11) 0.39(3) Uani 1 2 d S . .
H6A H 0.3885 0.3134 0.7863 0.592 Uiso 0.50 1 calc PR . .
H6B H 0.3337 0.2619 0.8788 0.592 Uiso 0.50 1 calc PR . .
H6C H 0.3799 0.1747 0.8009 0.592 Uiso 0.50 1 calc PR . .
C7 C 1.1181(6) 0.2500 0.7171(7) 0.102(4) Uani 1 2 d S . .
H7A H 1.1130 0.3211 0.7571 0.153 Uiso 0.50 1 calc PR . .
H7B H 1.1861 0.2479 0.6899 0.153 Uiso 1 2 calc SR . .
H7C H 1.1108 0.1809 0.7591 0.153 Uiso 0.50 1 calc PR . .
C8 C 0.4927(10) 0.1535(13) 0.9614(10) 0.279(10) Uani 1 1 d . . .
H8A H 0.5620 0.1578 0.9982 0.418 Uiso 1 1 calc R . .
H8B H 0.4853 0.0785 0.9261 0.418 Uiso 1 1 calc R . .
H8C H 0.4389 0.1597 1.0081 0.418 Uiso 1 1 calc R . .
C9 C 1.0305(5) 0.2500 0.6310(5) 0.0544(16) Uani 1 2 d S . .
C10 C 1.0364(5) 0.1410(8) 0.5661(6) 0.118(3) Uani 1 1 d . . .
H10A H 1.0336 0.0708 0.6075 0.177 Uiso 1 1 calc R . .
H10B H 1.1019 0.1418 0.5344 0.177 Uiso 1 1 calc R . .
H10C H 0.9773 0.1407 0.5148 0.177 Uiso 1 1 calc R . .
O4 O 1.0622(4) 0.2500 1.1541(4) 0.0839(17) Uani 1 2 d S . .
O5 O 0.9888(3) 0.0588(3) 0.8865(3) 0.0773(11) Uani 1 1 d . . .
O6 O 0.7674(4) 0.0618(5) 1.1179(3) 0.1007(15) Uani 1 1 d . . .
O7 O 0.4770(4) 0.2500 0.5182(5) 0.0790(16) Uani 1 2 d S . .
O8 O 0.6871(4) -0.0203(5) 0.4047(4) 0.1063(16) Uani 1 1 d . . .
O9 O 0.8942(6) 0.2500 0.3231(5) 0.165(5) Uani 1 2 d S . .
O10 O 0.5640(6) 0.2500 0.2229(4) 0.121(3) Uani 1 2 d S . .
C11 C 0.9898(5) 0.2500 1.0955(5) 0.0556(16) Uani 1 2 d S . .
C12 C 0.9439(3) 0.1310(4) 0.9261(3) 0.0511(10) Uani 1 1 d . . .
C13 C 0.8062(4) 0.1319(5) 1.0707(4) 0.0590(12) Uani 1 1 d . . .
C14 C 0.6128(6) 0.2500 0.3000(6) 0.082(3) Uani 1 2 d S . .
C15 C 0.6898(4) 0.0806(6) 0.4169(4) 0.0727(15) Uani 1 1 d . . .
C16 C 0.8181(7) 0.2500 0.3641(6) 0.097(3) Uani 1 2 d S . .
C17 C 0.5575(6) 0.2500 0.4868(5) 0.0544(16) Uani 1 2 d S . .
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'
Cr Cr 0.3209 0.6236 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sn1 O1 91.64(12) . 4_565 ?
O2 Sn1 O1 91.64(12) . . ?
O1 Sn1 O1 73.81(14) 4_565 . ?
O2 Sn1 Cr1 142.47(12) . . ?
O1 Sn1 Cr1 117.65(7) 4_565 . ?
O1 Sn1 Cr1 117.65(7) . . ?
O3 Sn2 O1 89.89(12) . . ?
O3 Sn2 O1 89.89(12) . 4_565 ?
O1 Sn2 O1 73.65(13) . 4_565 ?
O3 Sn2 Cr2 137.53(12) . . ?
O1 Sn2 Cr2 122.81(7) . . ?
O1 Sn2 Cr2 122.81(7) 4_565 . ?
C11 Cr1 C13 90.3(2) . . ?
C11 Cr1 C13 90.3(2) . 4_565 ?
C13 Cr1 C13 88.7(3) . 4_565 ?
C11 Cr1 C12 88.7(2) . 4_565 ?
C13 Cr1 C12 179.0(2) . 4_565 ?
C13 Cr1 C12 91.0(2) 4_565 4_565 ?
C11 Cr1 C12 88.7(2) . . ?
C13 Cr1 C12 91.0(2) . . ?
C13 Cr1 C12 179.0(2) 4_565 . ?
C12 Cr1 C12 89.3(3) 4_565 . ?
C11 Cr1 Sn1 176.3(2) . . ?
C13 Cr1 Sn1 92.31(14) . . ?
C13 Cr1 Sn1 92.31(14) 4_565 . ?
C12 Cr1 Sn1 88.69(13) 4_565 . ?
C12 Cr1 Sn1 88.69(13) . . ?
C14 Cr2 C16 90.2(4) . . ?
C14 Cr2 C15 86.86(15) . . ?
C16 Cr2 C15 87.88(18) . . ?
C14 Cr2 C15 86.86(15) . 4_565 ?
C16 Cr2 C15 87.88(18) . 4_565 ?
C15 Cr2 C15 172.4(3) . 4_565 ?
C14 Cr2 C17 88.6(3) . . ?
C16 Cr2 C17 178.9(3) . . ?
C15 Cr2 C17 92.06(18) . . ?
C15 Cr2 C17 92.06(18) 4_565 . ?
C14 Cr2 Sn2 175.9(3) . . ?
C16 Cr2 Sn2 93.9(2) . . ?
C15 Cr2 Sn2 93.28(15) . . ?
C15 Cr2 Sn2 93.28(15) 4_565 . ?
C17 Cr2 Sn2 87.24(19) . . ?
C1 O1 Sn1 126.7(2) . . ?
C1 O1 Sn2 127.8(2) . . ?
Sn1 O1 Sn2 105.24(11) . . ?
C5 O2 Sn1 133.8(4) . . ?
C9 O3 Sn2 130.1(4) . . ?
O1 C1 C2 108.5(3) . . ?
O1 C1 C4 107.1(4) . . ?
C2 C1 C4 110.2(4) . . ?
O1 C1 C3 107.7(4) . . ?
C2 C1 C3 109.8(4) . . ?
C4 C1 C3 113.3(4) . . ?
C6 C5 O2 110.6(8) . . ?
C6 C5 C8 113.6(8) . 4_565 ?
O2 C5 C8 110.6(5) . 4_565 ?
C6 C5 C8 113.6(8) . . ?
O2 C5 C8 110.6(5) . . ?
C8 C5 C8 97.3(14) 4_565 . ?
O3 C9 C10 109.1(4) . 4_565 ?
O3 C9 C10 109.1(4) . . ?
C10 C9 C10 109.1(8) 4_565 . ?
O3 C9 C7 107.1(5) . . ?
C10 C9 C7 111.2(4) 4_565 . ?
C10 C9 C7 111.2(4) . . ?
O4 C11 Cr1 178.5(7) . . ?
O5 C12 Cr1 177.2(4) . . ?
O6 C13 Cr1 177.6(5) . . ?
O10 C14 Cr2 178.8(8) . . ?
O8 C15 Cr2 175.4(5) . . ?
O9 C16 Cr2 177.7(7) . . ?
O7 C17 Cr2 176.8(6) . . ?
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
Sn1 O2 1.964(4) . ?
Sn1 O1 2.106(2) 4_565 ?
Sn1 O1 2.106(2) . ?
Sn1 Cr1 2.5886(12) . ?
Sn2 O3 1.963(4) . ?
Sn2 O1 2.110(3) . ?
Sn2 O1 2.110(3) 4_565 ?
Sn2 Cr2 2.6222(12) . ?
Cr1 C11 1.860(6) . ?
Cr1 C13 1.888(5) . ?
Cr1 C13 1.888(5) 4_565 ?
Cr1 C12 1.892(5) 4_565 ?
Cr1 C12 1.892(5) . ?
Cr2 C14 1.851(7) . ?
Cr2 C16 1.885(9) . ?
Cr2 C15 1.898(7) . ?
Cr2 C15 1.898(7) 4_565 ?
Cr2 C17 1.907(7) . ?
O1 C1 1.464(5) . ?
O2 C5 1.421(7) . ?
O3 C9 1.432(7) . ?
C1 C2 1.509(6) . ?
C1 C4 1.517(6) . ?
C1 C3 1.524(7) . ?
C5 C6 1.293(14) . ?
C5 C8 1.437(11) 4_565 ?
C5 C8 1.437(11) . ?
C7 C9 1.511(10) . ?
C9 C10 1.495(8) 4_565 ?
C9 C10 1.495(8) . ?
O4 C11 1.141(8) . ?
O5 C12 1.140(5) . ?
O6 C13 1.139(6) . ?
O7 C17 1.131(8) . ?
O8 C15 1.139(8) . ?
O9 C16 1.143(10) . ?
O10 C14 1.141(9) . ?
