Modular syntheses of chiral and achiral C,N-chelated Pd(ii)-pyridinylidenes
Strong, Elizabeth T. J.; Price, Jacquelyn T.; Jones, Nathan D.; Dalton Transactions  (2009) 9123–; doi:10.1039/b915085d

data_7002610
_publ_section_title
;
 Modular syntheses of chiral and achiral C,N-chelated
 Pd(ii)-pyridinylidenes
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9123
_journal_paper_doi               10.1039/b915085d
_journal_year                    2009
_chemical_formula_moiety
'2(C16 H17 Cl N3 O Pd), 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C36 H37 Cl2 F6 N7 O8 Pd2 S2'
_chemical_formula_weight         1157.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                98.15(3)
_cell_angle_beta                 115.18(3)
_cell_angle_gamma                98.29(3)
_cell_formula_units_Z            2
_cell_length_a                   13.107(3)
_cell_length_b                   13.283(3)
_cell_length_c                   14.155(3)
_cell_measurement_reflns_used    15412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.04
_cell_volume                     2149.4(11)
_computing_cell_refinement       'Bruker SMART (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SMART (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SMART (Bruker, 1997)'
_computing_publication_material  'Bruker SMART (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11969
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.976
_refine_diff_density_rms         .104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+9.6928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                6827
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915085d.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2149.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002610