Electropolymerized highly photoconductive thin films of cyclopalladated and cycloplatinated complexes.
Ionescu, Andreea; Lento, Raffaella; Mastropietro, Teresa F.; Aiello, Iolinda; Termine, Roberto; Golemme, Attilio; Ghedini, Mauro; Bellec, Nathalie; Pini, Elena; Rimoldi, Isabella; Godbert, Nicolas; ACS applied materials & interfaces 7 (2015) 4019–4028; doi:10.1021/am506984m

data_4512675
_publ_section_title
;
 Electropolymerized highly photoconductive thin films of cyclopalladated
 and cycloplatinated complexes.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4019
_journal_page_last               4028
_journal_paper_doi               10.1021/am506984m
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C86.50 H67 Cl N6 O4 Pt2'
_chemical_formula_sum            'C86.5 H67 Cl N6 O4 Pt2'
_chemical_formula_weight         1680.09
_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                 103.785(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.956(3)
_cell_length_b                   10.0166(11)
_cell_length_c                   33.500(4)
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.27
_cell_volume                     7155.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1730
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            235853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lamelar'
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+16.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                8849
_reflns_number_total             12604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am506984m_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512671--4512675.cif.
;
_cod_original_cell_volume        7155.2(14)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_original_formula_sum        'C86.50 H67 Cl N6 O4 Pt2'
_cod_database_code               4512675