#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016105
loop_
_publ_author_name
'Saha Roy, Amit'
'Saha, Pinaki'
'Mitra, Partha'
'Sundar Maity, Shyam'
'Ghosh, Sanjib'
'Ghosh, Prasanta'
_publ_section_title
;
 Unsymmetrical diimine chelation to M(ii) (M = Zn, Cd, Pd):
 atropisomerism, pi-pi stacking and photoluminescence.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7375
_journal_page_last               7384
_journal_paper_doi               10.1039/c1dt10270b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H12 Cl2 N2 O2 Pd'
_chemical_formula_weight         393.54
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.068(4)
_cell_length_b                   15.311(6)
_cell_length_c                   18.234(8)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     2811(2)
_computing_cell_refinement       'BRUKER SMART APEX II'
_computing_data_collection       'BRUKER SMART APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       Omega_scan
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            redish_yellow
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0344
_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/[σ²(Fo²)+(0.0361P)²+3.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1859
_reflns_number_total             2467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10270b.txt
_cod_data_source_block           3.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pbca
_cod_database_code               7016105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.97310(4) 0.03586(2) 0.717147(18) 0.03549(15) Uani 1 1 d . . .
Cl1 Cl 0.99984(16) 0.05084(9) 0.59282(7) 0.0577(4) Uani 1 1 d . . .
Cl2 Cl 1.12030(13) -0.07813(9) 0.71705(7) 0.0488(3) Uani 1 1 d . . .
N1 N 0.8376(4) 0.1333(2) 0.7252(2) 0.0380(9) Uani 1 1 d . . .
C2 C 0.7875(5) 0.1413(3) 0.7943(3) 0.0389(11) Uani 1 1 d . . .
C7 C 0.8438(5) 0.0809(3) 0.8471(3) 0.0414(11) Uani 1 1 d . . .
H7 H 0.8126 0.0794 0.8951 0.050 Uiso 1 1 calc R . .
C9 C 0.9944(5) -0.0307(3) 0.8774(2) 0.0375(11) Uani 1 1 d . . .
C13 C 0.9776(5) -0.1541(3) 0.9575(3) 0.0465(12) Uani 1 1 d . . .
H13A H 0.9266 -0.1968 0.9803 0.056 Uiso 1 1 calc R . .
C12 C 1.1137(5) -0.1504(3) 0.9698(3) 0.0411(11) Uani 1 1 d . . .
C10 C 1.1297(5) -0.0273(3) 0.8907(3) 0.0462(12) Uani 1 1 d . . .
H10 H 1.1814 0.0150 0.8677 0.055 Uiso 1 1 calc R . .
C11 C 1.1877(5) -0.0856(3) 0.9374(3) 0.0471(12) Uani 1 1 d . . .
H11A H 1.2781 -0.0814 0.9473 0.057 Uiso 1 1 calc R . .
C14 C 0.9187(5) -0.0941(3) 0.9116(3) 0.0428(11) Uani 1 1 d . . .
H14 H 0.8276 -0.0964 0.9035 0.051 Uiso 1 1 calc R . .
C3 C 0.6926(5) 0.2039(3) 0.8111(3) 0.0477(13) Uani 1 1 d . . .
H3 H 0.6614 0.2097 0.8589 0.057 Uiso 1 1 calc R . .
C6 C 0.7907(5) 0.1861(3) 0.6729(3) 0.0524(14) Uani 1 1 d . . .
H6 H 0.8247 0.1812 0.6256 0.063 Uiso 1 1 calc R . .
C5 C 0.6931(6) 0.2477(4) 0.6866(3) 0.0593(15) Uani 1 1 d . . .
H5 H 0.6604 0.2824 0.6488 0.071 Uiso 1 1 calc R . .
C4 C 0.6454(5) 0.2570(3) 0.7568(3) 0.0546(14) Uani 1 1 d . . .
H4 H 0.5816 0.2991 0.7673 0.065 Uiso 1 1 calc R . .
O1 O 1.1804(4) -0.2090(2) 1.0129(2) 0.0583(10) Uani 1 1 d . . .
H1 H 1.1287 -0.2466 1.0273 0.087 Uiso 1 1 calc R . .
N8 N 0.9375(4) 0.0294(2) 0.8265(2) 0.0344(8) Uani 1 1 d . . .
O1W O 1.0345(4) -0.3404(3) 1.0619(2) 0.0696(12) Uani 1 1 d . . .
H2W H 1.0495 -0.3703 1.1042 0.104 Uiso 1 1 d R . .
H1W H 1.1067 -0.3582 1.0413 0.104 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N8 81.14(15) . . ?
N1 Pd1 Cl2 175.38(11) . . ?
N8 Pd1 Cl2 94.46(11) . . ?
N1 Pd1 Cl1 94.42(11) . . ?
N8 Pd1 Cl1 175.51(11) . . ?
Cl2 Pd1 Cl1 89.97(5) . . ?
C6 N1 C2 118.3(4) . . ?
C6 N1 Pd1 129.1(4) . . ?
C2 N1 Pd1 112.5(3) . . ?
N1 C2 C3 121.4(4) . . ?
N1 C2 C7 114.2(4) . . ?
C3 C2 C7 124.3(5) . . ?
N8 C7 C2 119.0(4) . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 N8 121.7(4) . . ?
C10 C9 N8 118.9(4) . . ?
C14 C13 C12 119.7(5) . . ?
O1 C12 C11 117.0(4) . . ?
O1 C12 C13 123.3(5) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C10 C9 120.3(5) . . ?
C10 C11 C12 120.6(5) . . ?
C13 C14 C9 120.3(5) . . ?
C4 C3 C2 119.4(5) . . ?
N1 C6 C5 122.3(5) . . ?
C4 C5 C6 119.1(5) . . ?
C3 C4 C5 119.5(5) . . ?
C7 N8 C9 120.0(4) . . ?
C7 N8 Pd1 112.8(3) . . ?
C9 N8 Pd1 126.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.026(4) . ?
Pd1 N8 2.028(4) . ?
Pd1 Cl2 2.2898(15) . ?
Pd1 Cl1 2.2943(16) . ?
N1 C6 1.337(6) . ?
N1 C2 1.364(6) . ?
C2 C3 1.387(7) . ?
C2 C7 1.450(6) . ?
C7 N8 1.286(6) . ?
C9 C14 1.382(7) . ?
C9 C10 1.385(6) . ?
C9 N8 1.427(6) . ?
C13 C14 1.377(7) . ?
C13 C12 1.389(7) . ?
C12 O1 1.369(6) . ?
C12 C11 1.375(7) . ?
C10 C11 1.364(7) . ?
C3 C4 1.366(7) . ?
C6 C5 1.386(8) . ?
C5 C4 1.375(8) . ?
