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_4114605
_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
;
_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_formula_sum            'C23.5 H22 N4 Pt'
_chemical_formula_weight         555.54
_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-97
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 118.127(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            8
_cell_length_a                   19.894(1)
_cell_length_b                   18.365(1)
_cell_length_c                   13.150(1)
_cell_measurement_temperature    173(2)
_cell_volume                     4237.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       20
_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            9918
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    6.639
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0307P)^2^+3.4971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2181
_reflns_number_total             3687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011986v_1.cif
_cod_data_source_block           274d
_cod_depositor_comments
;
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_original_cell_volume        4237.1(4)
_cod_original_formula_sum        'C23.50 H22 N4 Pt'
_cod_database_code               4114605