An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.
Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.; Physical chemistry chemical physics : PCCP 19 (2017) 4530–4540; doi:10.1039/c6cp08396j

data_7227352
_publ_section_title
;
 An insight into the communication between \b-olefin/phenyl
 olefin-mediated acceptors and porphyrin \p-system: a way to establish
 porphyrin based chemodosimeters and chemosensors.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4530
_journal_page_last               4540
_journal_paper_doi               10.1039/c6cp08396j
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C50 H30 Br2 Cu N5 O2, 0.75(C H Cl3)'
_chemical_formula_sum            'C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4'
_chemical_formula_weight         2091.35
_chemical_name_common
;
 2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrin Cu(II)complex
;
_chemical_name_systematic
;
 2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrinatocopper(II)
;
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1n16mj
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.50(3)
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                92.03(3)
_cell_formula_units_Z            1
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_cell_length_b                   13.696(3)
_cell_length_c                   17.241(3)
_cell_measurement_reflns_used    7444
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.085
_cell_measurement_theta_min      2.338
_cell_volume                     2227.5(9)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28443
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.252
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1047
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform and methanol'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.994
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1569P)^2^+5.7893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5300
_reflns_number_total             7946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp08396j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7227352--7227354.cif.'
_cod_original_cell_volume        2227.4(9)
_cod_original_formula_sum        'C101.50 H61.50 Br4 Cl4.50 Cu2 N10 O4'
_cod_database_code               7227352
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91449