Self-assembled mononuclear palladium(II) based molecular loopsOriginal
Himansu Sekhar Sahoo; Debakanta Tripathy; Sabyasachi Chakrabortty; Satish Bhat; Avinash Kumbhar; Dillip Kumar Chand; Inorganica Chimica Acta 400 (2013) 42–50; doi:

data_1516909
_publ_section_title
;
 Self-assembled mononuclear palladium(II) based molecular loopsOriginal
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              42
_journal_page_last               50
_journal_volume                  400
_journal_year                    2013
_chemical_formula_sum            'C18 H28 N6 O13 Pd'
_chemical_formula_weight         642.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.3380(10)
_cell_angle_beta                 99.6800(10)
_cell_angle_gamma                102.7390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8586(2)
_cell_length_b                   10.2379(2)
_cell_length_c                   13.2723(3)
_cell_measurement_reflns_used    7276
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.81
_cell_measurement_theta_min      2.16
_cell_volume                     1281.67(5)
_computing_cell_refinement       'APEX II,Bruker,2004'
_computing_data_collection       'APEX II,Bruker,2004'
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.654
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.54
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.417
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.417
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0208
_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/[\s^2^(Fo^2^)+(0.0988P)^2^+7.6203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                6722
_reflns_number_total             7132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-42-50-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516909