Synthesis and structural, photophysical, electrochemical redox and axial ligation properties of highly electron deficient perchlorometalloporphyrins and selective CN− sensing by Co(ii) complexes
Chaudhri, Nivedita; Butcher, Ray J.; Sankar, Muniappan; New Journal of Chemistry 42 (2018) 8190–; doi:10.1039/C7NJ04418F

data_7057245
_publ_section_title
;
 Synthesis and structural, photophysical, electrochemical redox and axial
 ligation properties of highly electron deficient
 perchlorometalloporphyrins and selective CN&#x2212; sensing by Co(ii)
 complexes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8190
_journal_paper_doi               10.1039/C7NJ04418F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C49 H25 Cl7 N6 O2 Zn'
_chemical_formula_sum            'C49 H25 Cl7 N6 O2 Zn'
_chemical_formula_weight         1043.27
_chemical_name_common
beta-heptachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatozinc(II)
_chemical_name_systematic
2,3,7,8,12,13,17-heptachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatozinc(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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-11 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.085(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.161(7)
_cell_length_b                   14.459(4)
_cell_length_c                   29.775(9)
_cell_measurement_reflns_used    8068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.37
_cell_volume                     9212(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71991
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.184
_diffrn_reflns_theta_min         1.901
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue-purple'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             4208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Choloroform and Hexane with few drops of pyridine'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         16976
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+7.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10845
_reflns_number_total             16976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04418f2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7057241--7057245.cif.'
_cod_database_code               7057245
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              16645