Structural tailoring of the NIR-absorption of bis(1,2-dichalcogenolene) Ni/Pt electrochromophores deriving from 1,3-dimethyl-2-chalcogenoxo-imidazoline-4,5-dichalcogenolates
Deiana, Carlo; Carla Aragoni, M.; Isaia, Francesco; Lippolis, Vito; Pintus, Anna; Slawin, Alexandra M. Z.; Derek Woollins, J.; Arca, Massimiliano; New J. Chem. 40 (2016) 8206–; doi:10.1039/C6NJ01854H

data_7055716
_publ_section_title
;
 Structural tailoring of the NIR-absorption of bis(1,2-dichalcogenolene)
 Ni/Pt electrochromophores deriving from
 1,3-dimethyl-2-chalcogenoxo-imidazoline-4,5-dichalcogenolates
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8206
_journal_paper_doi               10.1039/C6NJ01854H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C14 H20 N4 Pt S6'
_chemical_formula_sum            'C14 H20 N4 Pt S6'
_chemical_formula_weight         631.79
_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
_audit_update_record
;
2016-06-10 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.847(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.505(3)
_cell_length_b                   5.3533(16)
_cell_length_c                   19.925(6)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6648
_cell_measurement_theta_min      2.3165
_cell_volume                     1011.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.0100
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0234P)^2^+2.8618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1574
_reflns_number_total             1820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01854h2.cif
_cod_data_source_block           Pt_bis-dithiolene
_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/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055716.cif.
;
_cod_original_cell_volume        1011.5(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7055716