Self-Adaptable Catalysts: Substrate-Dependent Ligand Configuration
Raivis Zalubovskis; Alexis Bouet; Ester Fjellander; Samuel Constant; David Linder; Andreas Fischer; Jérôme Lacour; Timofei Privalov; Christina Moberg; Journal of the American Chemical Society 130 (2008) 1845–1855; doi:10.1021/ja074044k

data_4107399
_publ_contact_author_address
;
KTH School of Chemical Science and Engineering,
Dept. of Chemistry
Organic Chemistry
100 44 Stockholm
Sweden
;
_publ_contact_author_email       kimo@kth.se
_publ_contact_author_name        'Christina Moberg'
_publ_contact_author_phone       '+46(0) 8 790-9036'
_publ_section_title
;
 Self-Adaptable Catalysts: Substrate-Dependent Ligand Configuration
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1845
_journal_page_last               1855
_journal_paper_doi               10.1021/ja074044k
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C34 H30 N2 O3 Pd'
_chemical_formula_sum            'C34 H30 N2 O3 Pd'
_chemical_formula_weight         621.025
_chemical_name_systematic
;
 ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2007-05-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3600(14)
_cell_length_b                   12.466(5)
_cell_length_c                   30.729(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      5.1
_cell_volume                     3202.4(19)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       98
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18692
_diffrn_reflns_theta_full        22.2
_diffrn_reflns_theta_max         22.2
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.70(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2966
_reflns_number_gt                2644
_reflns_number_total             3983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja074044k-file002.cif
_cod_data_source_block           I
_cod_original_cell_volume        3202.(2)
_cod_database_code               4107399