Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2-(2-thienyl)ethanamine-κ^2^<i>N</i>,<i>P</i>}methylpalladium(II) dichloromethane hemisolvate
Onani, Martin O.; Motswainyana, William M.; Iwuoha, Emmanuel I.; Darkwa, James; Lalancette, Roger A.; Acta Crystallographica Section E 66 (2010) m688–; doi:10.1107/S1600536810017824

data_2226125
_publ_section_title
;
 Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2-(2-thienyl)ethanamine-\k^2^<i>N</i>,<i>P</i>}methylpalladium(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           HB5421
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m688
_journal_paper_doi               10.1107/S1600536810017824
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C H3) Cl (C25 H22 N P S)], 0.5C2 H2 Cl2'
_chemical_formula_moiety         'C26 H25 Cl N P Pd S, 0.5(C2 H2 Cl2)'
_chemical_formula_sum            'C26.5 H26 Cl2 N P Pd S'
_chemical_formula_weight         598.81
_chemical_name_common
;
2-Chloro-2-methyl-1,1-diphenyl-3-[2-(2-thienyl)ethyl]-1<i>H</i>-
1\l^4^-aza-3-phospha-2-palladanaphthalene dichloromethane hemisolvate
;
_chemical_name_systematic
;
Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2-(2-thienyl)ethanamine-
\k^2^<i>N</i>,<i>P</i>}methylpalladium(II) dichloromethane hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9960(6)
_cell_length_b                   18.6584(11)
_cell_length_c                   13.8167(8)
_cell_measurement_reflns_used    31867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.18
_cell_volume                     2568.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII CCD'
_diffrn_measurement_method       '0.5\% \f scans 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31867
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.18
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.039
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+3.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                5600
_reflns_number_total             6376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5421.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26.50 H26 Cl2 N P Pd S'
_cod_database_code               2226125
_cod_database_fobs_code          2226125