Palladacycle promoted base controlled regio- and enantioselective hydrophosphination of 2-pyridylacrylate/amide and the cytotoxicity of their gold complexes.
Jia, Yu-Xiang; Jonathan Chew, Renta; Li, Bin-Bin; Zhu, Pengcheng; Li, Yongxin; Pullarkat, Sumod A.; Soon Tan, Nguan; Leung, Pak-Hing; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17557–17564; doi:10.1039/c5dt02694f

data_7036462
_publ_section_title
;
 Palladacycle promoted base controlled regio- and enantioselective
 hydrophosphination of 2-pyridylacrylate/amide and the cytotoxicity of
 their gold complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17557
_journal_page_last               17564
_journal_paper_doi               10.1039/c5dt02694f
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H23 Au Cl N2 O P'
_chemical_formula_sum            'C22 H23 Au Cl N2 O P'
_chemical_formula_weight         594.81
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                66.396(2)
_cell_angle_beta                 80.267(2)
_cell_angle_gamma                64.934(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8221(4)
_cell_length_b                   10.6843(4)
_cell_length_c                   12.2336(5)
_cell_measurement_reflns_used    8919
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.26
_cell_volume                     1065.62(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16770
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_T_max  0.3606
_exptl_absorpt_correction_T_min  0.1630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.434
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11846
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                10537
_reflns_number_total             11846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02694f2.cif
_cod_data_source_block           leung655
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036459--7036464.cif.
;
_cod_original_cell_volume        1065.62(7)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7036462