(Morpholine-N)-trifluoroacetato-O)-(2-((dimethylamino)methyl)phenyl-C,N)- palladium
Cazin, C. S. J.; Bedford, R. B.; Hursthouse, Michael B.; Gelbrich, Thomas; Horton, Peter N.; Light, Mark E.; Coles, Simon J.; Crystal Structure Report Archive  (2002) 41–; doi:

data_1519478
_publ_section_title
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 (Morpholine-N)-trifluoroacetato-O)-(2-((dimethylamino)methyl)phenyl-C,N)-
 palladium
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              41
_journal_year                    2002
_chemical_formula_sum            'C15 H20 F3 N2 O3 Pd'
_chemical_formula_weight         439.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.41
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3727(9)
_cell_length_b                   19.1440(15)
_cell_length_c                   20.2492(19)
_cell_measurement_reflns_used    37006
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.91
_cell_volume                     3561.5(6)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.466
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9643
_diffrn_reflns_theta_full        23.03
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+44.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1940
_reflns_number_total             2323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-41.cif
_cod_data_source_block           02src222
_cod_depositor_comments
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Citation :
Cazin, C. S. J. and Bedford, R. B. and Hursthouse, Michael B. and 
Gelbrich, Thomas and Horton, Peter N. and Light, Mark E. and 
Coles, Simon J. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/41)

More at:
http://ecrystals.chem.soton.ac.uk/41/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519478