#------------------------------------------------------------------------------
#$Date: 2022-09-14 18:38:48 +0200 (Wed 14 de Sep de 2022) $
#$Revision: 277834 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009684
loop_
_publ_author_name
'Burrow, R.A.'
'Farrar, D.H.'
'Honeyman, C.H.'
_publ_section_title
;
 [Pd{P(C~5~H~10~N)Ph~2~}~2~Cl~2~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              681
_journal_page_last               683
_journal_paper_doi               10.1107/S0108270193007693
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C34 H40 Cl2 N2 P2 Pd'
_chemical_formula_weight         715.9
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.210(2)
_cell_length_b                   12.334(3)
_cell_length_c                   16.354(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1656.0(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2120
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        9.8
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  1.301
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.26
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1205
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          1205
_reflns_number_total             1423
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1043.cif
_cod_data_source_block           cd1043_structure_1_of_1
_cod_depositor_comments
;

    Adding symmetry operators
        0.5+x,0.5-y,0.5-z
        -x,-y,-z
        -x,-y,z
        0.5-x,0.5+y,0.5-z
    to '_symmetry_equiv_pos_as_xyz' loop, because:

    a) Supplemented set of symmetry operators are full set of 'P n n m'
       spacegroup, which is indicated by publication authors;

    b) After the addition of symmetry operators the contents of
       reconstructed cell matches formula 'C34 H40 Cl2 N2 P2 Pd', as
       given by publication authors.

    Andrius Merkys
    2014-06-18


The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        1656.1
_cod_database_code               2009684
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
0.5+x,0.5-y,0.5+z
0.5+x,0.5-y,0.5-z
-x,-y,-z
-x,-y,z
0.5-x,0.5+y,0.5-z
0.5-x,0.5+y,0.5+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd .0 .0 .0 .0355(5)
Cl .0 .0 .14000(10) .0710(10)
P .1226(2) .1698(2) .0 .0350(10)
N -.0280(8) .2675(5) .0 .048(2)
C(1) -.1208(8) .2821(5) .0729(4) .084(3)
C(2) -.2110(8) .3842(5) .0749(5) .091(3)
C(3) -.3013(12) .4075(9) .0 .112(6)
C(11) .2504(6) .2064(4) .0846(3) .036(2)
C(12) .3560(7) .1301(5) .1166(4) .063(2)
C(13) .4597(9) .1593(6) .1801(4) .085(3)
C(14) .4722(8) .2643(6) .2044(4) .074(3)
C(15) .3694(8) .3407(5) .1742(4) .066(2)
C(16) .2607(9) .3133(4) .1115(4) .075(3)
H(12) -.1964 .22231 .0773 ?
H(13) -.0479 .2810 .1188 ?
H(21) -.1357 .4424 .0846 ?
H(22) -.2875 .3804 .1191 ?
H(31) -.3783 .3489 .0 ?
H(32) -.3588 .4753 .0 ?
H(121) .3581 .0577 .0950 ?
H(131) .5222 .1044 .2074 ?
H(141) .5549 .2845 .2430 ?
H(151) .3703 .4130 .1959 ?
H(161) .1939 .368 .0866 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P Pd Cl 90 yes
Pd P N 108.6(2) yes
Pd P C11 118.7(2) yes
N P C(11) 104.1(2) yes
C(11) P C(11i) 100.9(3) yes
P N C(1) 118.1(4) yes
C(1) N C(1i) 113.4(7) yes
N C(1) C(2) 113.5(6) yes
C(1) C(2) C(3) 114.1(6) yes
C(2) C3 C(2i) 114.0(8) yes
P C(11) C(12) 119.2(4) yes
P C(11) C(16) 121.1(4) yes
C(12) C(11) C(16) 119.2(5) yes
C(11) C(12) C(13) 119.3(5) yes
C(12) C(13) C(14) 120.8(6) yes
C(13) C(14) C(15) 120.5(6) yes
C(14) C(15) C(16) 119.6(6) yes
C(11) C(16) C(15) 119.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd Cl 2.289(2) yes
Pd P 2.324(2) yes
P N 1.727(6) yes
P C(11) 1.794(5) yes
N C(1) 1.425(7) yes
C(1) C(2) 1.461(9) yes
C(2) C(3) 1.460(9) yes
C(11) C(12) 1.382(7) yes
C(11) C(16) 1.392(7) yes
C(12) C(13) 1.391(9) yes
C(13) C(14) 1.360(10) yes
C(14) C(15) 1.358(9) yes
C(15) C(16) 1.402(9) yes
