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_7034892
_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         'C44 H20 Cl7 N6 Ni O0.5'
_chemical_formula_sum            'C44 H20 Cl7 N6 Ni O0.5'
_chemical_formula_weight         947.52
_chemical_name_common            Ni-mononitroheptachloroporphyrin
_chemical_name_systematic
; 
 2-Nitro-3,7,8,12,13,17,18-heptachloro-meso-tetraphenylporphyrinato Ni(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/cc140z04
_audit_creation_date             2015-04-03
_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                90
_cell_angle_beta                 110.527(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4707(9)
_cell_length_b                   27.1087(15)
_cell_length_c                   10.8020(6)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.139
_cell_measurement_theta_min      1.502
_cell_volume                     3968.4(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9684
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         1.502
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.746
_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            reddish-purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             1908
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/hexane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+3.8870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             9684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00937e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7034889--7034893.cif.'
_cod_original_formula_sum        'C44 H20 Cl7 N6 Ni O0.50'
_cod_database_code               7034892
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.753
_olex2_refinement_description
;
1. Others
 Fixed Sof: N1(2) O1(0.25) O2(0.25)
 Fixed Uiso: H2(0.061) H3(0.076) H4(0.083) H5(0.077) H6(0.064) H12(0.059)
 H13(0.071) H14(0.075) H15(0.083) H16(0.066) H22(0.07) H23(0.095) H24(0.103)
 H25(0.092) H26(0.074) H31(0.07) H32(0.086) H33(0.091) H34(0.087) H35(0.068)
 Fixed X: H2(0.9138) H3(0.7789) H4(0.746799) H5(0.8525) H6(0.9936) H12(1.5625)
 H13(1.657201) H14(1.616) H15(1.474799) H16(1.377) H22(1.5502) H23(1.6808)
 H24(1.7423) H25(1.668101) H26(1.530399) H31(0.9403) H32(0.848901) H33(0.8871)
 H34(1.0167) H35(1.113701)
 Fixed Y: H2(0.6842) H3(0.734399) H4(0.8015) H5(0.820301) H6(0.774399)
 H12(0.75) H13(0.8169) H14(0.862901) H15(0.843901) H16(0.778) H22(0.5452)
 H23(0.4955) H24(0.436299) H25(0.4225) H26(0.4679) H31(0.4829) H32(0.4127)
 H33(0.367701) H34(0.390901) H35(0.4578)
 Fixed Z: H2(-0.118899) H3(-0.2208) H4(-0.111) H5(0.100101) H6(0.1967)
 H12(0.3466) H13(0.447499) H14(0.599) H15(0.644) H16(0.5379) H22(0.126201)
 H23(0.126101) H24(0.285999) H25(0.439699) H26(0.432599) H31(0.0551)
 H32(0.061501) H33(0.2523) H34(0.437599) H35(0.4287)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'