(Salen)Tin Complexes: Syntheses, Characterization, Crystal Structures, and Catalytic Activity in the Formation of Propylene Carbonate from CO2 and Propylene Oxide
Huanwang Jing; Smita K. Edulji; Julianne M. Gibbs; Charlotte L. Stern; Hongying Zhou; Sonbinh T. Nguyen; Inorganic Chemistry 43 (2004) 4315–4327; doi:10.1021/ic034855z

data_4311208
_publ_section_title
;
 (Salen)Tin Complexes: Syntheses, Characterization, Crystal Structures,
 and Catalytic Activity in the Formation of Propylene Carbonate from CO2
 and Propylene Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4315
_journal_page_last               4327
_journal_paper_doi               10.1021/ic034855z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H52 N2 O2 Sn'
_chemical_formula_weight         663.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.744(1)
_cell_length_b                   23.4428(10)
_cell_length_c                   26.698(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     6724.4(12)
_computing_cell_refinement       'Bruker SAINT-1000 Diffractometer Control'
_computing_data_collection       'Bruker SMART-1000 Diffractometer Control'
_computing_data_reduction        'Bruker SAINT-1000 Diffractometer Control'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w\
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.10562
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62309
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.87438
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_type   'Gaussian face-indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2784.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.334
_refine_ls_goodness_of_fit_ref   2.400
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     725
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1090
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                6323
_reflns_number_total             9050
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic034855zsi20030718_020647_2.cif
_cod_data_source_block           '_s20k'
_cod_original_cell_volume        6724.4(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C36 H52 N2 O2 Sn '
_cod_database_code               4311208