Asymmetric Brønsted acid catalysis in aqueous solution
Rueping, Magnus; Theissmann, Thomas; Chemical Science 1 (2010) 473–; doi:10.1039/c0sc00206b

data_1515791
_publ_section_title
;
 Asymmetric Br\/onsted acid catalysis in aqueous solution
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              473
_journal_paper_doi               10.1039/c0sc00206b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C48.5 H29 Cl O4 P Pd0.25'
_chemical_formula_weight         768.78
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 121.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.774(9)
_cell_length_b                   17.105(4)
_cell_length_c                   22.731(7)
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      3.7
_cell_volume                     8555(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \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  0.4581
_diffrn_reflns_av_sigmaI/netI    0.6674
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         16128
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.4924
_refine_ls_R_factor_gt           0.2523
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4892
_refine_ls_wR_factor_ref         0.6271
_reflns_number_gt                2758
_reflns_number_total             16128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0sc00206b.txt
_cod_data_source_block           1e
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8555(4)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C48.50 H29 Cl O4 P Pd0.25'
_cod_database_code               1515791