Influence of Ligand Geometry on the Dimensionality of Sn(II) Benzenedicarboxylate Crystal Structures
Wang, Xiqu; Liu, Lumei; Makarenko, Tatyana; Jacobson, Allan J.; Crystal Growth & Design 10 (2010) 3752–; doi:10.1021/cg1005874

data_4501866
_publ_section_title
;
 Influence of Ligand Geometry on the Dimensionality of Sn(II)
 Benzenedicarboxylate Crystal Structures
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3752
_journal_paper_doi               10.1021/cg1005874
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C16 H8 O9 Sn3'
_chemical_formula_weight         700.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                83.7610(10)
_cell_angle_beta                 89.700(2)
_cell_angle_gamma                64.0700(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9475(10)
_cell_length_b                   7.1514(11)
_cell_length_c                   19.140(3)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      3.19
_cell_volume                     849.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'narrow frame'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+1.4304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3426
_reflns_number_total             3568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1005874_si_005.cif
_cod_data_source_block           Sn3O(1,4-bdc)2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501866