Synthesis and Characterization of Pt(CN-p-(C2H5)C6H4)2(CN)2, a Crystalline Vapoluminescent Compound That Detects Vapor-Phase Aromatic Hydrocarbons
Carrie E. Buss; Kent R. Mann; Journal of the American Chemical Society 124 (2002) 1031–1039; doi:10.1021/ja011986v

data_4114606
_publ_section_title
;
 Synthesis and Characterization of Pt(CN-p-(C2H5)C6H4)2(CN)2, a
 Crystalline Vapoluminescent Compound That Detects Vapor-Phase Aromatic
 Hydrocarbons
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1031
_journal_page_last               1039
_journal_paper_doi               10.1021/ja011986v
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'Prof. Mann / C. Buss '
_chemical_formula_sum            'C20 H18 N4 Pt'
_chemical_formula_weight         509.47
_chemical_name_common            97212e
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.813(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0943(9)
_cell_length_b                   18.2433(8)
_cell_length_c                   13.1405(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4260.6(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9183
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    6.594
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.932
_refine_ls_goodness_of_fit_obs   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.969
_refine_ls_restrained_S_obs      1.204
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1023
_refine_ls_wR_factor_obs         0.0848
_reflns_number_observed          1742
_reflns_number_total             3683
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja011986v_2.cif
_cod_data_source_block           97212e
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4114606