Liaisons between photoconductivity and molecular frame in organometallic Pd(ii) and Pt(ii) complexes
Ghedini, Mauro; Golemme, Attilio; Aiello, Iolinda; Godbert, Nicolas; Termine, Roberto; Crispini, Alessandra; La Deda, Massimo; Lelj, Francesco; Amati, Mario; Belviso, Sandra; Journal of Materials Chemistry 21 (2011) 13434–; doi:10.1039/c1jm11926e

data_7206458
_publ_section_title
;
 Liaisons between photoconductivity and molecular frame in
 organometallic Pd(ii) and Pt(ii) complexes
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_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              13434
_journal_paper_doi               10.1039/c1jm11926e
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C36 H42 N2 O2 Pd'
_chemical_formula_sum            'C36 H42 N2 O2 Pd'
_chemical_formula_weight         641.12
_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                94.509(4)
_cell_angle_beta                 92.828(4)
_cell_angle_gamma                92.317(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9863(4)
_cell_length_b                   8.2081(7)
_cell_length_c                   32.135(3)
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.49
_cell_volume                     1570.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28179
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.64
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0534P)^2^+0.1018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                5344
_reflns_number_total             6328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm11926e.txt
_cod_data_source_block           (PYPDON)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7206458