Consequence of Presence and Absence of π-Clouds at Strategic Locations of Designed Binuclear Pd(II) Complexes on Packing: Self-Assembly of Self-Assembly by Intermolecular Locking and Packing
Naranthatta, Mili C.; Das, Deepika; Tripathy, Debakanta; Sahoo, Himansu S.; Ramkumar, Venkatachalam; Chand, Dillip K.; Crystal Growth & Design 12 (2012) 6012–; doi:10.1021/cg301085t

data_4506918
_publ_section_title
;
 Consequence of Presence and Absence of \p-Clouds at Strategic Locations
 of Designed Binuclear Pd(II) Complexes on Packing: Self-Assembly of
 Self-Assembly by Intermolecular Locking and Packing
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6012
_journal_paper_doi               10.1021/cg301085t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'2(C46 H36 N12 O2 Pd2), 4(N O3), 2(C2 N), H4 O, 2(O)'
_chemical_formula_sum            'C96 H76 N30 O19 Pd4'
_chemical_formula_weight         2379.47
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.886(3)
_cell_angle_beta                 74.165(4)
_cell_angle_gamma                69.919(3)
_cell_formula_units_Z            1
_cell_length_a                   12.1745(14)
_cell_length_b                   15.9854(19)
_cell_length_c                   16.9763(18)
_cell_measurement_temperature    173(2)
_cell_volume                     2817.2(6)
_computing_cell_refinement       'APEXII/SAINT, Bruker,2004'
_computing_data_collection       'APEXII, Bruker,2004'
_computing_data_reduction        'SAINT PLUS/XPREP, Bruker,2004'
_computing_molecular_graphics    'ORTEP-3   (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.576
_diffrn_measured_fraction_theta_max 0.576
_diffrn_measurement_device_type  'Bruker APEXII CCD area Detector'
_diffrn_measurement_method       'Omega and Phi 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19724
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS( Bruker,2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.295
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1918P)^2^+91.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3732
_reflns_number_gt                4032
_reflns_number_total             7255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301085t_si_004.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506918