A nonlinear optical active polymer film based on Pd(ii) dithione/dithiolate second-order NLO chromophores.
Espa, D.; Pilia, L.; Marchiò, L; Artizzu, F.; Di Carlo, G.; Marinotto, D.; Serpe, A.; Tessore, F.; Deplano, P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17431–17438; doi:10.1039/c6dt02911f

data_7040770
_publ_section_title
;
 A nonlinear optical active polymer film based on Pd(ii)
 dithione/dithiolate second-order NLO chromophores.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17431
_journal_page_last               17438
_journal_paper_doi               10.1039/c6dt02911f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C31 H54 N2 Pd S7'
_chemical_formula_sum            'C31 H54 N2 Pd S7'
_chemical_formula_weight         785.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.750(10)
_cell_length_b                   16.11(2)
_cell_length_c                   14.900(10)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.028
_cell_measurement_theta_min      1.301
_cell_volume                     3757(6)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2339
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4541
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        22.028
_diffrn_reflns_theta_max         22.028
_diffrn_reflns_theta_min         1.301
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS Bruker AXS Version 2008/4'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2472
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0849P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1823
_reflns_number_total             4541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02911f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7040770.cif.'
_cod_database_code               7040770
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85884
_solvent_exptl_crystal_recrystallization_method acetonitrile