Crystal structure of dichloro-bis(n-pentyl)tin(IV), Sn(C~5~H~11~)~2~Cl~2~, tin-halide compounds - part VI
Reuter, H.; Izaaryene, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 423–424; doi:

data_8102038
_publ_section_title
;
Crystal structure of dichloro-bis(n-pentyl)tin(IV), Sn(C~5~H~11~)~2~Cl~2~, 
tin-halide compounds - part VI
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              423
_journal_page_last               424
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Sn(C5H11)2Cl2
_chemical_formula_sum            'C10 H22 Cl2 Sn'
_chemical_formula_weight         331.87
_chemical_name_systematic
; 
 di-n-pentyltindichloride 
;
_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                   6.5566(6)
_cell_length_b                   9.0679(11)
_cell_length_c                   25.3160(18)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      11.89
_cell_measurement_theta_min      4.85
_cell_volume                     1505.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1860
_diffrn_reflns_theta_full        20.98
_diffrn_reflns_theta_max         20.98
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.71
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0910P)^2^+9.7601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                1461
_reflns_number_total             1554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1861.cff
_cod_data_source_block           komplett
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               8102038