Chloro[2-(dimethylamino)benzyl-κ^2^<i>C</i>^1^,<i>N</i>][4-(dimethylamino)pyridine-κ<i>N</i>^1^]palladium(II)
Hoong-Kun Fun; Suchada Chantrapromma; Zhong-Lin Lu; Alexei A. Nevero; R. Stan Brown; Acta Crystallographica Section E 62 (2006) m3225–m3227; doi:10.1107/S1600536806045119

data_2211618
_publ_section_title
Chloro[2-(dimethylamino)benzyl-\k^2^<i>C</i>^1^,<i>N</i>][4-(dimethylamino)pyridine-\k<i>N</i>^1^]palladium(II)
_journal_coeditor_code           SJ2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3225
_journal_page_last               m3227
_journal_paper_doi               10.1107/S1600536806045119
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C9 H12 N) Cl (C7 H10 N2)]'
_chemical_formula_moiety         'C16 H22 Cl N3 Pd'
_chemical_formula_sum            'C16 H22 Cl N3 Pd'
_chemical_formula_weight         398.24
_chemical_name_systematic
Chloro[2-(dimethylamino)benzyl-\k^2^C^1^,N][4-(dimethylamino)pyridine-\kN^1^]palladium(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.3217(2)
_cell_length_b                   20.5634(2)
_cell_length_c                   17.1800(2)
_cell_measurement_reflns_used    10570
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.50
_cell_volume                     4909.40(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100404
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.896
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0360
_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^)+(0.018P)^2^+9.9822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                10570
_reflns_number_total             13045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2150.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4909.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211618
_cod_database_fobs_code          2211618