Dichloro-<i>trans</i>-bis[tris(2-cyanoethyl)phosphine]palladium(II)
Lawrence, Simon E.; Kelly, Maureen; Ní Dhubhghaill, Orla M.; Acta Crystallographica Section E 57 (2001) m272–m273; doi:10.1107/S1600536801009278

data_2200463
_publ_section_title
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 Dichloro-<i>trans</i>-bis[tris(2-cyanoethyl)phosphine]palladium(II)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m272
_journal_page_last               m273
_journal_paper_doi               10.1107/S1600536801009278
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pd Cl2 (C9 H12 N3 P)2]'
_chemical_formula_moiety         'C18 H24 Cl2 N6 P2 Pd'
_chemical_formula_sum            'C18 H24 Cl2 N6 P2 Pd'
_chemical_formula_weight         563.67
_chemical_melting_point          187.0(10)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   9.1308(11)
_cell_length_b                   14.0077(19)
_cell_length_c                   19.012(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      15.27
_cell_volume                     2431.7(6)
_computing_cell_refinement       'CAD-4 Data Collection Software'
_computing_data_collection
'CAD-4 Data Collection Software (Nonius, 1988)'
_computing_data_reduction        'maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2665
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        .75
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .966
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al, 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .40
_refine_diff_density_max         .54
_refine_diff_density_min         -.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          .0385
_refine_ls_R_factor_gt           .0266
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^+3.6835P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0762
_reflns_number_gt                1853
_reflns_number_total             2256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6031.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '186--188' was changed to '187.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '186--188' was changed to '187.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200463
_cod_database_fobs_code          2200463