Colorimetric “Naked eye” detection of CN-, F-, CH3COO- and H2PO4- ions by highly nonplanar electron deficient perhaloporphyrins
Chaudhri, Nivedita; Sankar, Muniappan; RSC Adv.  (2014) –; doi:10.1039/C4RA11368C

data_7218877
_publ_section_title
;
 Colorimetric &#x201C;Naked eye&#x201D; detection of CN-, F-, CH3COO- and
 H2PO4- ions by highly nonplanar electron deficient perhaloporphyrins
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA11368C
_journal_year                    2014
_chemical_formula_moiety         'C44 H24 Cl8 N4, 2(C2 H3 N), 2(O)'
_chemical_formula_sum            'C48 H30 Cl8 N6 O2'
_chemical_formula_weight         1006.38
_chemical_name_common            Octachloroporphyrin
_chemical_name_systematic
;
 2,3,7,8,12,13,17,18-Octachloro-5,10,15,20-tetraphenylporphyrin
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13pj5h
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-11 deposited with the CCDC.
2014-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.880(3)
_cell_length_b                   19.880(4)
_cell_length_c                   13.1460(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.01
_cell_volume                     5195.5(14)
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_collection       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  '\w and \f scan'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21803
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.76
_diffrn_reflns_theta_min         2.76
_diffrn_source                   'bruker axs kappa apex2 CCD Diffractometer'
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1132
_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^)+(0.1678P)^2^+51.5428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3457
_reflns_number_gt                1483
_reflns_number_total             1781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra11368c3.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        5195.5(13)
_cod_original_sg_symbol_Hall     '-I 41/a'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7218877
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.890