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_7034891
_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         'C58 H34 N10 Ni'
_chemical_formula_sum            'C58 H34 N10 Ni'
_chemical_formula_weight         929.66
_chemical_name_common            'Ni-tetracyanoTPP bis(pyridine) complex'
_chemical_name_systematic
'2,3,12,13-Tetracyano-meso-tetraphenylporphyrinato Ni(II) bis(pyridine)'
_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_block_doi                 10.5517/cc140ywz
_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                87.223(5)
_cell_angle_beta                 70.308(5)
_cell_angle_gamma                68.356(5)
_cell_formula_units_Z            1
_cell_length_a                   9.340(5)
_cell_length_b                   11.856(5)
_cell_length_c                   13.471(5)
_cell_measurement_reflns_used    6639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      1.61
_cell_volume                     1300.5(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.971
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6639
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.860
_diffrn_reflns_theta_min         2.350
_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    0.419
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.903
_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    1.187
_exptl_crystal_description       Needle
_exptl_crystal_F_000             480
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/pyridine/hexane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
The platon-squeeze procedure was implemented to remove the electronic 
contribution of solvent molecules from the refinement. Only the
atoms used in the refinement model are reported in the formula here.

Total solvent accessible volume / cell = 235 Ang^3^
Total electron count / cell = 67
;
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4560
_reflns_number_total             6639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00937e2.cif
_cod_data_source_block           ups2165ms_rk_cn_tpp_ni_0m_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 7034889--7034893.cif.
;
_cod_database_code               7034891
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H15(0.09) H7(0.048) H26(0.073) H24(0.054) H14(0.067) H18(0.057)
 H23(0.071) H21(0.071) H8(0.052) H20(0.057) H17(0.079) H25(0.058) H29(0.066)
 H28(0.082) H22(0.071) H27(0.073) H16(0.093)
 Fixed X: Ni01(0) H15(-0.4099) H7(-0.374099) H26(0.343101) H24(-0.131399) H14(-
 0.2409) H18(-0.618) H23(-0.1454) H21(0.0811) H8(-0.2322) H20(0.0985) H17(-
 0.786099) H25(0.159901) H29(0.258101) H28(0.4452) H22(-0.0419) H27(0.4934)
 H16(-0.679899)
 Fixed Y: Ni01(0) H15(0.3729) H7(0.0107) H26(0.188001) H24(0.3491)
 H14(0.275499) H18(0.2185) H23(0.523301) H21(0.6144) H8(-0.2066) H20(0.4401)
 H17(0.320701) H25(0.175) H29(-0.1632) H28(-0.1607) H22(0.655101) H27(0.0174)
 H16(0.3961)
 Fixed Z: Ni01(0) H15(0.5348) H7(0.3823) H26(0.115601) H24(-0.2722)
 H14(0.368401) H18(0.331301) H23(-0.361199) H21(-0.1944) H8(0.325201) H20(-
 0.106099) H17(0.4984) H25(0.0437) H29(0.101301) H28(0.1742) H22(-0.321099)
 H27(0.1796) H16(0.5972)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'