Bis(2-fluorobenzyl)(<i>N</i>-salicylidenevalinato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')tin(IV)
Ding, Ruifang; Zhu, Jun; Zhang, Daodong; Ling, Aixia; Yin, Handong; Acta Crystallographica Section E 63 (2007) m1242–m1242; doi:10.1107/S1600536807013840

data_2213153
_publ_section_title
Bis(2-fluorobenzyl)(<i>N</i>-salicylidenevalinato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')tin(IV)
_journal_coeditor_code           BT2289
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1242
_journal_page_last               m1242
_journal_paper_doi               10.1107/S1600536807013840
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn (C12 H13 N O3) (C7 H6 F)2 ]'
_chemical_formula_moiety         'C26 H25 F2 N O3 Sn'
_chemical_formula_sum            'C26 H25 F2 N O3 Sn'
_chemical_formula_weight         556.16
_chemical_name_systematic
;
 (<i>N</i>-Salicylidene-valinoto-<i>N,O,O'</i>)
di(<i>o</i>-fluorobenzyl)tin(IV)
;
_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                84.915(2)
_cell_angle_beta                 81.776(2)
_cell_angle_gamma                68.880(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0184(16)
_cell_length_b                   10.5814(17)
_cell_length_c                   11.9367(19)
_cell_measurement_reflns_used    4740
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.967
_cell_measurement_theta_min      2.195
_cell_volume                     1167.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6178
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.6781
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.4867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                3698
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2289.cif
_cod_data_source_block           I
_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 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213153
_cod_database_fobs_code          2213153