Synthesis of 5,10,15,20-meso-unsubstituted and 5,10,15,20-meso-substituted-21,23-ditellura/diselena core-modified porphyrinogens: oxidation and detection of mercury(ii)
Ahmad, Sohail; Yadav, Kumar Karitkey; Singh, Sarangthem Joychandra; Chauhan, S. M. S.; RSC Adv. 4 (2014) 3171–; doi:10.1039/C3RA46491A

data_7239427
_publ_section_title
;
 Synthesis of 5,10,15,20-meso-unsubstituted and
 5,10,15,20-meso-substituted-21,23-ditellura/diselena core-modified
 porphyrinogens: oxidation and detection of mercury(ii)
;
_journal_issue                   7
_journal_name_full               'RSC Adv.'
_journal_page_first              3171
_journal_paper_doi               10.1039/C3RA46491A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C28 H32 N2 Te2'
_chemical_formula_weight         651.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                101.396(15)
_cell_angle_beta                 90.972(13)
_cell_angle_gamma                104.51(2)
_cell_formula_units_Z            2
_cell_length_a                   10.361(2)
_cell_length_b                   11.572(3)
_cell_length_c                   11.8258(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1342.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13052
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.191
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_refine_diff_density_max         2.490
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0069(9)
_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_ref   0.656
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.656
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+38.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                4950
_reflns_number_total             6096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra46491a.txt
_cod_data_source_block           shelxl
_cod_database_code               7239427