#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/62/4086255.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_4086255
loop_
_publ_author_name
'Mendoza-Espinosa, Daniel'
'González-Olvera, Rodrigo'
'Negrón-Silva, Guillermo E.'
'Angeles-Beltrán, Deyanira'
'Suárez-Castillo, Oscar R.'
'Álvarez-Hernández, Alejandro'
'Santillan, Rosa'
_publ_section_title
;
 Phenoxy-Linked Mesoionic Triazol-5-ylidenes as Platforms for Multinuclear
 Transition Metal Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4529
_journal_paper_doi               10.1021/acs.organomet.5b00571
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C34 H36 Cl2 I2 N6 O2 Pd2'
_chemical_formula_sum            'C34 H36 Cl2 I2 N6 O2 Pd2'
_chemical_formula_weight         1098.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.428(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4911(18)
_cell_length_b                   7.5520(3)
_cell_length_c                   21.8590(15)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4042.3(5)
_computing_cell_refinement       CrisAlisPro
_computing_data_collection       'Agilent Gemini'
_computing_data_reduction        CrisAlisPro
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'not recorded'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            120210
_diffrn_reflns_theta_full        29.74
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         3.06
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.655
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1494P)²+24.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                4425
_reflns_number_total             5568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00571_si_002.cif
_cod_data_source_block           dm_46
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4042.3(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4086255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Pd1 Pd 0.39881(2) 2.16982(7) 0.43469(3) 0.0567(2) Uani 1 1 d .
I1 I 0.38314(4) 1.84660(8) 0.38488(5) 0.0998(3) Uani 1 1 d .
N1 N 0.3239(2) 2.3250(8) 0.3014(3) 0.0540(13) Uani 1 1 d .
O1 O 0.49112(19) 2.4279(7) 0.3030(2) 0.0544(10) Uani 1 1 d .
C1 C 0.4064(3) 2.4024(9) 0.3208(3) 0.0484(12) Uani 1 1 d .
N3 N 0.3714(2) 2.4693(9) 0.2629(3) 0.0583(13) Uani 1 1 d .
C5 C 0.4939(2) 2.2622(8) 0.2788(3) 0.0461(12) Uani 1 1 d .
N2 N 0.3201(2) 2.4228(11) 0.2496(3) 0.0657(16) Uani 1 1 d .
C4 C 0.4647(3) 2.4469(10) 0.3490(3) 0.0543(14) Uani 1 1 d .
H4A H 0.4688 2.5683 0.3646 0.065 Uiso 1 1 calc R
H4B H 0.4829 2.3711 0.3869 0.065 Uiso 1 1 calc R
C6 C 0.4867(3) 2.1039(11) 0.3057(4) 0.0598(16) Uani 1 1 d .
H6A H 0.4769 2.1027 0.3422 0.072 Uiso 1 1 calc R
C3 C 0.3832(4) 2.586(2) 0.2159(6) 0.111(4) Uani 1 1 d .
H3A H 0.3499 2.6108 0.1789 0.167 Uiso 1 1 calc R
H3B H 0.4084 2.5280 0.2005 0.167 Uiso 1 1 calc R
H3C H 0.3989 2.6945 0.2376 0.167 Uiso 1 1 calc R
C9 C 0.2427(5) 2.416(2) 0.3343(8) 0.118(4) Uani 1 1 d .
C14 C 0.2688(4) 2.5049(18) 0.3830(5) 0.096(3) Uani 1 1 d .
H14A H 0.3068 2.5049 0.3983 0.116 Uiso 1 1 calc R
C8 C 0.2733(3) 2.2535(14) 0.3044(5) 0.076(2) Uani 1 1 d .
H8A H 0.2815 2.1510 0.3333 0.091 Uiso 1 1 calc R
H8B H 0.2487 2.2168 0.2606 0.091 Uiso 1 1 calc R
C7 C 0.4942(3) 1.9450(10) 0.2775(4) 0.0690(19) Uani 1 1 d .
H7A H 0.4913 1.8380 0.2969 0.083 Uiso 1 1 calc R
Cl1 Cl 0.1535(3) 2.7868(8) 0.4147(3) 0.1705(19) Uani 1 1 d .
C2 C 0.3759(2) 2.3016(8) 0.3477(3) 0.0452(12) Uani 1 1 d .
C15 C 0.4310(6) 2.088(2) 0.5385(5) 0.117(4) Uani 1 1 d .
H15A H 0.4079 2.0124 0.5525 0.140 Uiso 1 1 calc R
H15B H 0.4695 2.0577 0.5580 0.140 Uiso 1 1 calc R
C17 C 0.4240(5) 2.3863(16) 0.4997(4) 0.091(3) Uani 1 1 d .
H17A H 0.4608 2.4291 0.5097 0.109 Uiso 1 1 calc R
H17B H 0.3975 2.4806 0.4930 0.109 Uiso 1 1 calc R
C16 C 0.4192(9) 2.254(2) 0.5323(5) 0.155(8) Uani 1 1 d .
H16A H 0.3850 2.2682 0.5391 0.186 Uiso 1 1 calc R
C13 C 0.2449(6) 2.600(4) 0.4140(9) 0.177(10) Uani 1 1 d .
H13A H 0.2637 2.6348 0.4576 0.213 Uiso 1 1 calc R
C12 C 0.1897(8) 2.647(2) 0.3799(9) 0.131(5) Uani 1 1 d .
C11 C 0.1575(6) 2.550(3) 0.3274(9) 0.141(6) Uani 1 1 d .
H11A H 0.1196 2.5593 0.3092 0.170 Uiso 1 1 calc R
C10 C 0.1864(7) 2.435(3) 0.3038(12) 0.162(7) Uani 1 1 d .
H10A H 0.1676 2.3688 0.2661 0.194 Uiso 1 1 calc 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'
I I -0.4742 1.8119 '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
C2 Pd1 C16 132.7(5) . .
C2 Pd1 C17 99.0(4) . .
C16 Pd1 C17 35.1(5) . .
C2 Pd1 C15 166.5(5) . .
C16 Pd1 C15 34.8(6) . .
C17 Pd1 C15 67.7(6) . .
C2 Pd1 I1 97.11(17) . .
C16 Pd1 I1 129.8(5) . .
C17 Pd1 I1 163.3(3) . .
C15 Pd1 I1 96.0(5) . .
N2 N1 C2 115.4(5) . .
N2 N1 C8 118.0(6) . .
C2 N1 C8 126.5(6) . .
C5 O1 C4 118.3(5) . .
N3 C1 C2 107.3(6) . .
N3 C1 C4 123.0(6) . .
C2 C1 C4 129.5(6) . .
N2 N3 C1 112.8(6) . .
N2 N3 C3 118.6(6) . .
C1 N3 C3 128.6(7) . .
O1 C5 C6 126.3(6) . .
O1 C5 C5 114.0(3) . 2_655
C6 C5 C5 119.7(4) . 2_655
N3 N2 N1 102.9(5) . .
O1 C4 C1 113.6(5) . .
C5 C6 C7 119.5(7) . .
C14 C9 C10 120.5(18) . .
C14 C9 C8 121.8(11) . .
C10 C9 C8 117.6(15) . .
C9 C14 C13 121.7(13) . .
N1 C8 C9 108.8(7) . .
C7 C7 C6 120.8(5) 2_655 .
N1 C2 C1 101.5(5) . .
N1 C2 Pd1 127.8(5) . .
C1 C2 Pd1 130.6(5) . .
C16 C15 Pd1 68.5(6) . .
C16 C17 Pd1 72.0(7) . .
C17 C16 C15 139(2) . .
C17 C16 Pd1 72.9(7) . .
C15 C16 Pd1 76.7(8) . .
C14 C13 C12 118.5(15) . .
C11 C12 C13 120.0(17) . .
C11 C12 Cl1 114.4(15) . .
C13 C12 Cl1 123.0(13) . .
C12 C11 C10 113.3(15) . .
C11 C10 C9 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C2 2.022(6) .
Pd1 C16 2.089(11) .
Pd1 C17 2.101(10) .
Pd1 C15 2.186(10) .
Pd1 I1 2.6403(9) .
N1 N2 1.324(9) .
N1 C2 1.375(8) .
N1 C8 1.469(9) .
O1 C5 1.371(8) .
O1 C4 1.434(7) .
C1 N3 1.351(8) .
C1 C2 1.394(9) .
C1 C4 1.466(9) .
N3 N2 1.325(8) .
N3 C3 1.474(10) .
C5 C6 1.377(10) .
C5 C5 1.415(12) 2_655
C6 C7 1.397(12) .
C9 C14 1.224(18) .
C9 C10 1.39(2) .
C9 C8 1.73(2) .
C14 C13 1.30(2) .
C7 C7 1.350(18) 2_655
Cl1 C12 1.779(19) .
C15 C16 1.28(2) .
C17 C16 1.263(19) .
C13 C12 1.41(2) .
C12 C11 1.36(2) .
C11 C10 1.38(3) .
