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_7034893
_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 Cl8 N4 Ni'
_chemical_formula_sum            'C44 H20 Cl8 N4 Ni'
_chemical_formula_weight         946.95
_chemical_name_common            Ni-octachloroporphyrin
_chemical_name_systematic
;
 2,3,7,8,12,13,17,18-Octachloroporphyrinato nickel(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   mixed
_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                 111.70
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5050(10)
_cell_length_b                   27.0592(17)
_cell_length_c                   10.7278(7)
_cell_measurement_reflns_used    34311
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.51
_cell_volume                     3912.2(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      296(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.791
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_laue_measured_fraction_full 0.794
_diffrn_reflns_laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34311
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.133
_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    1.083
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.77
_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            Greenish-purple
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1904
_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         0.764
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3281
_reflns_number_total             5467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00937e2.cif
_cod_data_source_block           ups2185
_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               7034893
_audit_block_doi                 10.5517/cc141d7t
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.737
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Uiso: H1(0.063) H25(0.058) H5(0.066) H18(0.069) H37(0.079) H17(0.093)
 H14(0.065) H40(0.052) H36(0.062) H15(0.088) H39(0.061) H28(0.063) H26(0.064)
 H29(0.055) H4(0.08) H2(0.086) H3(0.088)
 Fixed X: H1(0.4552) H25(1.0947) H5(0.4695) H18(1.064) H37(0.523901)
 H17(1.152) H14(0.8847) H40(0.4387) H36(0.623001) H15(0.978999) H39(0.3457)
 H28(1.153001) H26(1.231) H29(1.0116) H4(0.3318) H2(0.320301) H3(0.2625)
 Fixed Y: H1(0.5451) H25(0.687901) H5(0.466599) H18(0.480599) H37(0.844)
 H17(0.4081) H14(0.4558) H40(0.7502) H36(0.777599) H15(0.386499) H39(0.8177)
 H28(0.818801) H26(0.7383) H29(0.7719) H4(0.4224) H2(0.4976) H3(0.4353)
 Fixed Z: H1(0.879499) H25(1.1164) H5(0.568901) H18(0.946899) H37(0.353001)
 H17(0.936999) H14(0.5669) H40(0.651801) H36(0.4599) H15(0.561301)
 H39(0.551301) H28(0.8834) H26(1.214399) H29(0.7886) H4(0.560201) H2(0.8751)
 H3(0.7162)
3.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C16(H16), C27(H27)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'