Tetraarylphosphonium Salt-Catalyzed Carbon Dioxide Fixation at Atmospheric Pressure for the Synthesis of Cyclic Carbonates
Toda, Yasunori; Komiyama, Yutaka; Kikuchi, Ayaka; Suga, Hiroyuki; ACS Catalysis 6 (2016) 6906–; doi:10.1021/acscatal.6b02265

data_4513956
_publ_section_title
;
 Tetraarylphosphonium Salt-Catalyzed Carbon Dioxide Fixation at
 Atmospheric Pressure for the Synthesis of Cyclic Carbonates
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              6906
_journal_paper_doi               10.1021/acscatal.6b02265
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C25 H24 Br O2 P'
_chemical_formula_weight         467.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.332(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.349(10)
_cell_length_b                   9.776(7)
_cell_length_c                   16.959(13)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      22.9075
_cell_measurement_theta_min      2.5643
_cell_volume                     2258(3)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.11.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11422
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.427
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2850
_reflns_number_total             4429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b02265_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 4513956.cif.'
_cod_original_cell_volume        2258.(3)
_cod_database_code               4513956