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_7206456
_publ_section_title
;
 Liaisons between photoconductivity and molecular frame in
 organometallic Pd(ii) and Pt(ii) complexes
;
_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_sum            'C37 H43 N3 O2 Pd'
_chemical_formula_weight         668.14
_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                95.33(3)
_cell_angle_beta                 91.63(3)
_cell_angle_gamma                92.20(3)
_cell_formula_units_Z            4
_cell_length_a                   12.992(3)
_cell_length_b                   13.924(3)
_cell_length_c                   18.886(4)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.93
_cell_volume                     3397.4(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12609
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12029
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                7668
_reflns_number_total             12029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm11926e.txt
_cod_data_source_block           (AZPdON)
_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_original_cell_volume        3397.4(12)
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               7206456