Synthesis, Characterisation and Catalytic Use of Iron Porphyrin Amino Ester Conjugates
Gallo, Emma; Carminati, Daniela; Intrieri, Daniela; Le Gac, Stéphane; Roisnel, Thierry; Boitrel, Bernard; Toma, Lucio; Legnani, Laura; New J. Chem. 41 (2017) 5950–5959; doi:10.1039/C7NJ01189J

data_7056205
_publ_section_title
;
 Synthesis, Characterisation and Catalytic Use of Iron Porphyrin Amino
 Ester Conjugates
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5950
_journal_page_last               5959
_journal_paper_doi               10.1039/C7NJ01189J
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H76 N10 O8, 1.5(C H Cl3) '
_chemical_formula_sum            'C97.5 H77.5 Cl4.5 N10 O8'
_chemical_formula_weight         1676.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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_update_record
;
2017-03-09 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                82.596(3)
_cell_angle_beta                 76.789(3)
_cell_angle_gamma                82.552(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7372(10)
_cell_length_b                   13.5883(12)
_cell_length_c                   26.157(3)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     4347.0(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
Flack x determined using 10775 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2035
_refine_ls_number_reflns         36039
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1768P)^2^+0.5192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                29297
_reflns_number_total             36039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01189j2.cif
_cod_data_source_block           DC43
_cod_depositor_comments
;

2017-11-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C96 H76 N10 O8), 3(C H Cl3) '
_cod_original_formula_sum        'C195 H155 Cl9 N20 O16'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     3353.43
_cod_database_code               7056205
_shelx_res_checksum              3367
_shelx_fab_checksum              66549