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_7034889
_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         'C52 H32 N8 Ni O4'
_chemical_formula_sum            'C52 H32 N8 Ni O4'
_chemical_formula_weight         891.56
_chemical_name_common            tetracyano-meso-tetramethoxyphenylporphyrin
_chemical_name_systematic
;
 2,3,12,13-Tetracyano-meso-tetrakis(4'-methoxyphenyl)porphyrinato Ni(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 114.682(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.844(5)
_cell_length_b                   10.732(5)
_cell_length_c                   23.220(5)
_cell_measurement_reflns_used    30455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.15
_cell_volume                     4720(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3699
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.110
_diffrn_reflns_theta_max         24.110
_diffrn_reflns_theta_min         2.196
_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    0.464
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8708
_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    1.255
_exptl_crystal_description       square
_exptl_crystal_F_000             1840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/hexane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.580
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1510P)^2^+0.2415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             3699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00937e2.cif
_cod_data_source_block           ups2160mscn4och3_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034889--7034893.cif.
;
_cod_database_code               7034889
_audit_block_doi                 10.5517/cc140ytx
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H14(0.056) H8(0.068) H21(0.07) H15(0.06) H18(0.06) H17(0.069)
 H7(0.068) H20(0.062) H23(0.077) H24(0.067) H25A(0.125) H25B(0.125) H25C(0.125)
 H26A(0.149) H26B(0.149) H26C(0.149)
 Fixed X: Ni1(0) H14(-0.086) H8(0.14) H21(0.366) H15(-0.1247) H18(-0.1125)
 H17(-0.1473) H7(0.0315) H20(0.2625) H23(0.2948) H24(0.193201) H25A(-0.191899)
 H25B(-0.1809) H25C(-0.1154) H26A(0.4402) H26B(0.4949) H26C(0.4713)
 Fixed Y: Ni1(0.5) H14(0.0169) H8(0.2174) H21(0.265301) H15(-0.178499)
 H18(0.141101) H17(-0.055501) H7(0.103001) H20(0.2977) H23(0.4863) H24(0.5206)
 H25A(-0.330199) H25B(-0.4228) H25C(-0.368099) H26A(0.2011) H26B(0.2886)
 H26C(0.3163)
 Fixed Z: Ni1(0) H14(-0.0416) H8(0.1846) H21(0.2409) H15(-0.0281) H18(0.1091)
 H17(0.1245) H7(0.127101) H20(0.151701) H23(0.3402) H24(0.251301) H25A(-0.0193)
 H25B(0.0362) H25C(0.028301) H26A(0.3448) H26B(0.395901) H26C(0.323601)
;
_shelx_fab_checksum              94263
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'