Tri-<i>n</i>-butyl(5-chloro-6-hydroxypyridine-3-carboxylato)tin(IV)
Fa-Hui Li; Han-Dong Yin; Gang Li; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m645–m647; doi:10.1107/S1600536806006659

data_2208352
_publ_section_title
;
 Tri-<i>n</i>-butyl(5-chloro-6-hydroxypyridine-3-carboxylato)tin(IV)
;
_journal_coeditor_code           HK6074
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m645
_journal_page_last               m647
_journal_paper_doi               10.1107/S1600536806006659
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C4 H9)3 (C6 H3 Cl N O3)]'
_chemical_formula_moiety         'C18 H30 Cl N O3 Sn'
_chemical_formula_sum            'C18 H30 Cl N O3 Sn'
_chemical_formula_weight         462.57
_chemical_name_systematic
;
Tri-n-butyl(5-chloro-6-hydroxypyridine-3-carboxylato)tin(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.825(2)
_cell_length_b                   10.823(3)
_cell_length_c                   22.592(6)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.478
_cell_volume                     2157.8(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8065
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.645
_refine_ls_abs_structure_details 'Flack (1983), 2193 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0634P)^2^+1.3585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                2876
_reflns_number_total             3815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6074.cif
_cod_data_source_block           I
_cod_original_cell_volume        2157.9(10)
_cod_database_code               2208352