Ratiometric and colorimetric "naked eye" selective detection of CN(-) ions by electron deficient Ni(ii) porphyrins and their reversibility studies.
Kumar, Ravi; Chaudhri, Nivedita; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9149–9157; doi:10.1039/c5dt00937e

data_7034890
_publ_section_title
;
 Ratiometric and colorimetric &quot;naked eye&quot; selective detection of
 CN(-) ions by electron deficient Ni(ii) porphyrins and their
 reversibility studies.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9149
_journal_page_last               9157
_journal_paper_doi               10.1039/c5dt00937e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C53 H32 N9 Ni O4, C16 H36 N'
_chemical_formula_sum            'C69 H68 N10 Ni O4'
_chemical_formula_weight         1160.04
_chemical_name_common            Ni-tetracyanotetramethoxyporphyrin
_chemical_name_systematic
;
 2,3,12,13-Tetracyano-meso-tetrakis(4'-methoxyphenyl)porphyrinato Ni(II) Cyanide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2015-03-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                61.669(5)
_cell_angle_beta                 78.484(5)
_cell_angle_gamma                86.358(5)
_cell_formula_units_Z            2
_cell_length_a                   14.154(5)
_cell_length_b                   15.514(5)
_cell_length_c                   16.154(5)
_cell_measurement_reflns_used    25054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.06
_cell_measurement_theta_min      1.46
_cell_volume                     3057.4(17)
_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 (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25054
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        18.060
_diffrn_reflns_theta_max         18.060
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/n-hexane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+4.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3433
_reflns_number_total             4230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00937e2.cif
_cod_data_source_block           ups2164ms_rk_omecn4_hex_0m
_cod_depositor_comments
'Adding full bibliography for 7034889--7034893.cif.'
_cod_database_code               7034890
_audit_block_doi                 10.5517/cc140yvy
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.896
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H18(0.06) H42(0.058) H8(0.067) H17(0.061) H48(0.062) H45(0.079)
 H39(0.062) H38(0.059) H27(0.07) H28(0.067) H25(0.072) H7(0.066) H24(0.067)
 H47(0.072) H44(0.069) H41(0.064) H05A(0.13) H05B(0.13) H05C(0.13) H31(0.096)
 H04A(0.119) H04B(0.119) H04C(0.119) H30(0.087) H67A(0.153) H67B(0.153)
 H34(0.096) H05D(0.156) H05E(0.156) H05F(0.156) H58A(0.115) H58B(0.115)
 H65A(0.237) H65B(0.237) H65C(0.237) H33(0.128) H05G(0.216) H05H(0.216)
 H05I(0.216) H64A(0.211) H64B(0.211) H62A(0.12) H62B(0.12) H59A(0.153)
 H59B(0.153) H60A(0.186) H60B(0.186) H63A(0.142) H63B(0.142) H66A(0.143)
 H66B(0.143) H55A(0.155) H55B(0.155) H61A(0.322) H61B(0.322) H61C(0.322)
 H57A(0.288) H57B(0.288) H57C(0.288) H69A(0.375) H69B(0.375) H69C(0.375)
 H56A(0.199) H56B(0.199) H68A(0.287) H68B(0.287) H54A(0.156) H54B(0.156)
 Fixed X: H18(0.7574) H42(0.528501) H8(0.1962) H17(0.651101) H48(0.8549)
 H45(0.8906) H39(0.4604) H38(0.446099) H27(0.4631) H28(0.4831) H25(0.348301)
 H7(0.2916) H24(0.3694) H47(1.0069) H44(0.7403) H41(0.543) H05A(0.4223)
 H05B(0.4932) H05C(0.529201) H31(-0.0759) H04A(0.406799) H04B(0.3644)
 H04C(0.2998) H30(0.0762) H67A(0.119801) H67B(0.228901) H34(0.204599)
 H05D(1.1399) H05E(1.1906) H05F(1.1348) H58A(0.0814) H58B(0.0265) H65A(0.1499)
 H65B(0.158701) H65C(0.2333) H33(0.0575) H05G(-0.1926) H05H(-0.2426) H05I(-
 0.195601) H64A(0.058901) H64B(0.0711) H62A(0.0422) H62B(0.042399) H59A(-
 0.011001) H59B(-0.0621) H60A(-0.116199) H60B(-0.1696) H63A(0.1775)
 H63B(0.1995) H66A(0.2323) H66B(0.258201) H55A(0.161501) H55B(0.2637) H61A(-
 0.073) H61B(-0.1359) H61C(-0.0268) H57A(0.3308) H57B(0.2998) H57C(0.228301)
 H69A(0.1834) H69B(0.138201) H69C(0.0817) H56A(0.188301) H56B(0.2915)
 H68A(0.1555) H68B(0.2528) H54A(0.119) H54B(0.219399)
 Fixed Y: H18(0.5095) H42(0.836599) H8(0.528901) H17(0.628701) H48(0.436299)
 H45(0.244599) H39(0.7098) H38(0.611901) H27(0.2318) H28(0.348801) H25(0.0462)
 H7(0.3971) H24(0.165001) H47(0.387) H44(0.2946) H41(0.935499) H05A(0.836399)
 H05B(0.9139) H05C(0.8098) H31(0.6047) H04A(-0.063501) H04B(-0.0731) H04C(-
 0.0363) H30(0.551301) H67A(0.164101) H67B(0.1854) H34(0.746499) H05D(0.2902)
 H05E(0.298201) H05F(0.387) H58A(0.0001) H58B(0.0674) H65A(0.5527) H65B(0.5442)
 H65C(0.4935) H33(0.7976) H05G(0.628101) H05H(0.728801) H05I(0.699)
 H64A(0.4311) H64B(0.4203) H62A(0.2514) H62B(0.2406) H59A(0.0454)
 H59B(0.121801) H60A(-0.0192) H60B(-0.013201) H63A(0.329801) H63B(0.324)
 H66A(0.063801) H66B(0.1758) H55A(0.001801) H55B(0.0389) H61A(-0.121) H61B(-
 0.1596) H61C(-0.13) H57A(-0.0421) H57B(-0.0023) H57C(-0.0702) H69A(0.0807)
 H69B(-0.023801) H69C(0.0697) H56A(0.0792) H56B(0.111301) H68A(-0.008)
 H68B(0.028001) H54A(0.157001) H54B(0.190001)
 Fixed Z: H18(0.3415) H42(0.2294) H8(0.0254) H17(0.366301) H48(0.149301)
 H45(0.4617) H39(0.5578) H38(0.4892) H27(-0.099401) H28(-0.056001)
 H25(0.171101) H7(0.0171) H24(0.2136) H47(0.183701) H44(0.427) H41(0.296499)
 H05A(0.5891) H05B(0.5827) H05C(0.600801) H31(0.1934) H04A(0.109) H04B(0.0311)
 H04C(0.098001) H30(0.237499) H67A(0.785999) H67B(0.776899) H34(-0.023001)
 H05D(0.2414) H05E(0.3155) H05F(0.2499) H58A(0.7192) H58B(0.7585) H65A(0.4956)
 H65B(0.4015) H65C(0.468901) H33(-0.063101) H05G(0.0961) H05H(0.051001)
 H05I(0.1405) H64A(0.567201) H64B(0.474499) H62A(0.5661) H62B(0.667101)
 H59A(0.608301) H59B(0.6387) H60A(0.8014) H60B(0.723001) H63A(0.6155)
 H63B(0.5197) H66A(0.711801) H66B(0.651701) H55A(0.584599) H55B(0.5792)
 H61A(0.7056) H61B(0.808701) H61C(0.7897) H57A(0.4788) H57B(0.379399)
 H57C(0.474099) H69A(0.969999) H69B(1.0068) H69C(0.9507) H56A(0.419399)
 H56B(0.4163) H68A(0.871) H68B(0.8779) H54A(0.5114) H54B(0.514)
;