[upper bond 1 start]PdCl[PPh(2)CH(2)CH(2)C[upper bond 1 end]HCH(2)CH(2)PPh(2)] as a precursor to homo- and hetero-metallic species directed by ESMS (electrospray ionisation mass spectrometry).
Neo, Kian Eang; Neo, Yew Chin; Chien, Sheau Wei; Tan, Geok Kheng; Wilkins, Alistair L.; Henderson, William; Hor, T. S. Andy; Dalton transactions (Cambridge, England : 2003)  (2004) 2281–2287; doi:10.1039/B403051F

data_7031086
_publ_section_title
;
 [upper bond 1 start]PdCl[PPh(2)CH(2)CH(2)C[upper bond 1
 end]HCH(2)CH(2)PPh(2)] as a precursor to homo- and hetero-metallic
 species directed by ESMS (electrospray ionisation mass spectrometry).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2281
_journal_page_last               2287
_journal_paper_doi               10.1039/B403051F
_journal_year                    2004
_chemical_formula_sum            'C29 H29 Cl P2 Pd'
_chemical_formula_weight         581.31
_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_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.560(2)
_cell_length_b                   15.276(4)
_cell_length_c                   20.019(5)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.43
_cell_volume                     2617.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8888
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2892
_reflns_number_total             4532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403051f.txt
_cod_data_source_block           2010
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        2617.8(12)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7031086