<i>cis</i>-Dichloro(2-diphenylphosphinoethylamine-<i>N</i>,<i>P</i>)palladium(II)
Spicer, Mark D.; Acta Crystallographica Section C 54 (1998) 308–310; doi:10.1107/S0108270197016752

data_2007106
_publ_section_title
<i>cis</i>-Dichloro(2-diphenylphosphinoethylamine-<i>N</i>,<i>P</i>)palladium(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              308
_journal_page_last               310
_journal_paper_doi               10.1107/S0108270197016752
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pd Cl2 (C14 H16 N1 P1)]'
_chemical_formula_moiety         'C14 H16 Cl2 N1 P1 Pd1'
_chemical_formula_structural     'Pd1 (C14 H16 N1 P1) Cl2'
_chemical_formula_sum            'C14 H16 Cl2 N P Pd'
_chemical_formula_weight         406.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                74.02(2)
_cell_angle_beta                 85.21(3)
_cell_angle_gamma                89.39(2)
_cell_formula_units_Z            4
_cell_length_a                   8.082(2)
_cell_length_b                   12.554(2)
_cell_length_c                   16.724(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      16.2
_cell_volume                     1625.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6862
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   'empirical \y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.039
_refine_ls_wR_factor_obs         .036
_reflns_number_observed          5333
_reflns_number_total             6382
_reflns_observed_criterion       I>0.5\s(I)
_cod_data_source_file            mu1349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 70 times.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1625.5(7)
_cod_original_formula_sum        'C14 H16 Cl2 N1 P1 Pd1'
_cod_database_code               2007106