Switching between porphyrin, porphodimethene and porphyrinogen using cyanide and fluoride ions mimicking volatile molecular memory and the 'NOR' logic gate.
Chahal, Mandeep K.; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16404–16412; doi:10.1039/c6dt02506d

data_7040586
_publ_section_title
;
 Switching between porphyrin, porphodimethene and porphyrinogen using
 cyanide and fluoride ions mimicking volatile molecular memory and the
 'NOR' logic gate.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16404
_journal_page_last               16412
_journal_paper_doi               10.1039/c6dt02506d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C77 H91 Cu N4 O5, C6 H14'
_chemical_formula_sum            'C83 H105 Cu N4 O5'
_chemical_formula_weight         1302.24
_chemical_name_common
'Cu(II) Complex of 2-Formyl-meso-tetrakis(3,5-ditertbutyl-4-hydroxyphenyl)porphyrin'
_chemical_name_systematic
'2-Formyl-meso-tetrakis(3,5-ditertbutyl-4-hydroxyphenyl)porphyrinatocopper(II)'
_chemical_properties_physical    ', Heat-sensitive'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1kqmb7
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                70.078(2)
_cell_angle_beta                 76.389(2)
_cell_angle_gamma                68.533(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8479(4)
_cell_length_b                   14.6207(5)
_cell_length_c                   15.9745(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.4
_cell_volume                     2198.96(14)
_computing_data_collection       'Collect, Enraf-Nonius'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36424
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Enraf-Nonius software'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_platon_squeeze_details
;
Disordered molecule of n-haxane
;
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6457
_reflns_number_total             10936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02506d2.cif
_cod_data_source_block           sanc-sq
_cod_depositor_comments          'Adding full bibliography for 7040586.cif.'
_cod_original_cell_volume        2198.97(14)
_cod_database_code               7040586
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.941
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              72195
_shelx_fab_checksum              12489