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_4506919
_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_sum            'C46 H36 Cl3 N12 O16 Pd2'
_chemical_formula_weight         1332.02
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.945(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.126(3)
_cell_length_b                   24.369(3)
_cell_length_c                   23.647(3)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.44
_cell_volume                     11762(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1376
_diffrn_reflns_av_sigmaI/netI    0.2987
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            103240
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5336
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         7.615
_refine_diff_density_min         -3.942
_refine_diff_density_rms         0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.789
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         40524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.789
_refine_ls_R_factor_all          0.4013
_refine_ls_R_factor_gt           0.2455
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5785
_refine_ls_wR_factor_ref         0.6308
_reflns_number_gt                14557
_reflns_number_total             40524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301085t_si_005.cif
_cod_data_source_block           new1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        11762(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4506919