Synthesis, spectral and electrochemical studies of electron-deficient nitrile porphyrins and their utilization in selective cyanide sensing.
Bhardwaj, Varusha; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5406–5418; doi:10.1039/d4dt03528c

data_7718081
_publ_section_title
;
 Synthesis, spectral and electrochemical studies of electron-deficient
 nitrile porphyrins and their utilization in selective cyanide sensing.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5406
_journal_page_last               5418
_journal_paper_doi               10.1039/d4dt03528c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C46 H26 Cu N6), C H Cl3 '
_chemical_formula_sum            'C93 H53 Cl3 Cu2 N12'
_chemical_formula_weight         1571.90
_chemical_name_common
'Dicyano-meso-tetraphenylporphyrinatocopper(II) complex'
_chemical_name_systematic
2,3-Dicyano-5,10,15,20-tetraphenylporphyrinatocopper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.239(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8547(7)
_cell_length_b                   10.7681(6)
_cell_length_c                   24.9017(14)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      3.00
_cell_volume                     3693.1(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            161008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.711
_diffrn_reflns_theta_min         2.590
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Methanol'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+2.5333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7408
_reflns_number_total             9550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03528c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718081.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              32638
_shelx_hkl_checksum              43273