Chemodosimetric cyanide sensing in a 5,15-porphodimethene Pd(II) complex
M. G. Derry Holaday; Gourav Tarafdar; B. Adinarayana; M. L. P. Reddy; A. Srinivasan; Chem.Commun. 50 (2014) 10584–; doi:10.1039/C4cc04775C

data_7115610
_publ_section_title
;
 Chemodosimetric cyanide sensing in a 5,15-porphodimethene Pd(II) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              10584
_journal_paper_doi               10.1039/C4cc04775C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C28 H30 N4 Pd'
_chemical_formula_weight         528.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.932(5)
_cell_angle_beta                 89.487(5)
_cell_angle_gamma                74.757(5)
_cell_formula_units_Z            4
_cell_length_a                   8.250(5)
_cell_length_b                   14.764(5)
_cell_length_c                   19.582(5)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.59
_cell_measurement_theta_min      2.56
_cell_volume                     2300.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33231
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.109
_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     595
_refine_ls_number_reflns         10568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                6583
_reflns_number_total             10568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04775c2.cif
_cod_data_source_block           derry_cppdcn_0m
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115610