Tetrakis(ethyl-4(4-butyryl)oxyphenyl)porphyrinato zinc complexes with 4,4′-bpyridin: synthesis, characterization, and its catalytic degradation of Calmagite
Soury, Raoudha; Jabli, Mahjoub; Saleh, Tawfik A.; Abdul-Hassan, Wathiq Sattar; Saint-Aman, Eric; Loiseau, Frédérique; Philouze, Christian; Nasri, Habib; RSC Advances 8 (2018) 20143–; doi:10.1039/C8RA01134F

data_7230819
_publ_section_title
;
 Tetrakis(ethyl-4(4-butyryl)oxyphenyl)porphyrinato zinc complexes with
 4,4&#x2032;-bpyridin: synthesis, characterization, and its catalytic
 degradation of Calmagite
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              20143
_journal_paper_doi               10.1039/C8RA01134F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C78 H76 N6 O12 Zn'
_chemical_formula_sum            'C78 H76 N6 O12 Zn'
_chemical_formula_weight         1354.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-18 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 127.821(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   25.890(5)
_cell_length_b                   18.024(5)
_cell_length_c                   18.699(5)
_cell_measurement_reflns_used    1411
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.57
_cell_volume                     6893(3)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
'ORTEPIII(Burnett & Johnson, 1996 ; ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      200
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46070
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.624647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker,2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+22.9703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                5341
_reflns_number_total             7020
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {f7559d48-7c0c-4108-958e-2d554e0ef9c5}
_cod_data_source_file            c8ra01134f2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7230819
_iucr_geom_hbonds_special_details
;
Cg1, Cg2, Cg7 and Cg9 are the centroids of the N1-C1/C4,
N2-C6/C9, N3-C38-C39-C40-C38A-C39A-C40A, C11/C16 rings respectively.
;