Interpreting Effects of Structure Variations Induced by Temperature and Pressure on Luminescence Spectra of Platinum(II) Bis(dithiocarbamate) Compounds.
Poirier, Stéphanie; Roberts, Ryan J.; Le, Debbie; Leznoff, Daniel B.; Reber, Christian; Inorganic chemistry 54 (2015) 3728–3735; doi:10.1021/ic5025718

data_4342737
_publ_section_title
;
 Interpreting Effects of Structure Variations Induced by Temperature and
 Pressure on Luminescence Spectra of Platinum(II) Bis(dithiocarbamate)
 Compounds.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3728
_journal_page_last               3735
_journal_paper_doi               10.1021/ic5025718
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C22 H16 N6 Pt S4'
_chemical_formula_sum            'C22 H16 N6 Pt S4'
_chemical_formula_weight         687.77
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 116.2755(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8473(8)
_cell_length_b                   11.6616(6)
_cell_length_c                   14.8428(8)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.32
_cell_volume                     2304.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SHELXL-2013 (Sheldrick, 2013)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.530
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.785
_refine_ls_extinction_coef       0.00236(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4054
_reflns_number_total             4223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5025718_si_002.cif
_cod_data_source_block           Pt(dopdtc)2_100K
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4342737--4342738.cif.
;
_cod_database_code               4342737