#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009362
loop_
_publ_author_name
'Hazell, A.'
'Goh, N.K.'
'Khoo, L.E.'
_publ_section_title
;
 Molecular adduct of dimethyltin dichloride with methyl
 <i>N</i>-(2-hydroxybenzylidene)alaninate (1:2),
 [SnCl~2~(C~11~H~13~NO~3~)~2~(CH~3~)~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               56
_journal_paper_doi               10.1107/S0108270193005694
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H32 Cl2 N2 O6 Sn1'
_chemical_formula_sum            'C24 H32 Cl2 N2 O6 Sn'
_chemical_formula_weight         634.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 105.423(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.092(2)
_cell_length_b                   9.393(2)
_cell_length_c                   12.507(2)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      20.2
_cell_volume                     1369.4(4)
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_method       ' \w-2\q step scan, 50 steps, 1 s/step'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7858
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       '{10-1} {101}(010)(1-10)(-1-10)'
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.60(10)
_refine_diff_density_min         -2.20(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.517
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2824
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = ([\s~cs~(F^2^) + 1.03F^2^]^1/2^ - {F})^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2824
_reflns_number_total             3969
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1077.cif
_cod_data_source_block           ab1077_sturcture_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '([\s~cs~(F^2^) + 1.03F^2^]^1/2^
- {F})^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = ([\s~cs~(F^2^) + 1.03F^2^]^1/2^ - {F})^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H32 Cl2 N2 O6 Sn1'
_cod_database_code               2009362
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn .0 .0 .50000 .0316(2)
Cl .05483(10) .21486(12) .39358(9) .0502(6)
C1 -.1741(4) .0615(6) .4496(4) .046(2)
O2 .0411(2) .1427(3) .6493(2) .0400(10)
C3 -.0227(3) .2079(4) .7048(3) .033(2)
C4 -.1137(4) .1393(5) .7339(4) .045(2)
C5 -.1777(4) .2070(6) .7936(4) .054(3)
C6 -.1544(5) .3464(6) .8288(4) .061(3)
C7 -.0666(4) .4169(5) .8033(4) .055(3)
C8 .0003(3) .3506(4) .7398(3) .038(2)
C9 .0897(4) .4309(5) .7141(3) .043(2)
N10 .1549(3) .3824(4) .6564(3) .043(2)
C11 .2456(4) .4644(5) .6277(4) .051(3)
C12 .1998(6) .5460(7) .5213(6) .068(4)
C13 .3389(3) .3565(5) .6216(3) .045(2)
O14 .3359(3) .2328(3) .6401(3) .059(2)
O15 .4243(3) .4211(3) .5929(3) .058(2)
C16 .5215(5) .3341(7) .5895(5) .065(3)
H1A -.217(6) -.048(7) .439(5) .093(19)
H1B -.189(5) .114(6) .399(5) .08(2)
H1C -.197(5) .112(6) .496(4) .065(16)
H4 -.129(4) .054(6) .718(4) .050(13)
H5 -.246(5) .164(5) .804(4) .063(14)
H6 -.197(5) .380(6) .868(5) .083(18)
H7 -.056(6) .515(6) .817(6) .10(2)
H9 .103(5) .546(6) .744(4) .069(16)
H10 .142(4) .302(5) .633(4) .038(12)
H11 .270(5) .564(6) .676(5) .078(16)
H12A .139(5) .615(5) .534(4) .066(15)
H12B .270(6) .604(7) .519(6) .10(2)
H12C .174(7) .453(10) .477(7) .143(16)
H16A .552(5) .291(6) .663(5) .072(16)
H16B .499(4) .257(6) .529(4) .058(15)
H16C .568(7) .394(8) .544(7) .15(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl Sn C1 90.2(2) yes
Cl Sn O2 86.10(10) yes
C1 Sn O2 93.90(10) yes
Sn O2 C3 133.2(2) yes
O2 C3 C4 122.1(3) yes
O2 C3 C8 120.6(3) yes
C4 C3 C8 117.2(4) yes
C3 C4 C5 121.7(4) yes
C4 C5 C6 121.1(5) yes
C5 C6 C7 119.4(5) yes
C6 C7 C8 121.0(5) yes
C3 C8 C7 119.6(4) yes
C3 C8 C9 122.1(3) yes
C7 C8 C9 118.3(4) yes
C8 C9 N10 123.7(4) yes
C9 N10 C11 124.3(4) yes
N10 C11 C12 111.1(4) yes
N10 C11 C13 105.9(3) yes
C12 C11 C13 113.2(4) yes
C11 C13 O14 125.2(4) yes
C11 C13 O15 110.3(4) yes
O14 C13 O15 124.4(4) yes
C13 O15 C16 116.7(4) yes
O2 H10 N10 137(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn Cl 2.5990(10) yes
Sn O2 2.244(3) yes
Sn C1 2.111(4) yes
O2 C3 1.318(4) yes
C3 C4 1.403(6) yes
C3 C8 1.415(5) yes
C4 C5 1.367(6) yes
C5 C6 1.386(7) yes
C6 C7 1.359(7) yes
O2 N10 2.628(4) yes
N10 H10 0.81(4) yes
C7 C8 1.418(5) yes
C8 C9 1.423(6) yes
C9 N10 1.286(5) yes
N10 C11 1.461(6) yes
C11 C12 1.508(8) yes
C11 C13 1.533(7) yes
C13 O14 1.187(5) yes
C13 O15 1.327(5) yes
O15 C16 1.441(6) yes
O2 H10 1.98(4) yes
