Moving corrole towards a red-record: synthesis of β-acrolein Ga and Cu corroles using the Vilsmeier reaction
Savoldelli, A.; Nardis, S.; Genovese, D.; Prodi, L.; Fronczek, F. R.; Smith, K. M.; Paolesse, R.; New Journal of Chemistry 42 (2018) 8200–; doi:10.1039/C7NJ04705C

data_7057102
_publ_section_title
;
 Moving corrole towards a red-record: synthesis of \b-acrolein Ga and Cu
 corroles using the Vilsmeier reaction
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8200
_journal_paper_doi               10.1039/C7NJ04705C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C46 H33 Cu N4 O2'
_chemical_formula_sum            'C46 H33 Cu N4 O2'
_chemical_formula_weight         737.30
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.512(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6770(4)
_cell_length_b                   25.6111(9)
_cell_length_c                   26.6282(9)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      52.69
_cell_measurement_theta_min      3.45
_cell_volume                     9309.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61957
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.694
_diffrn_reflns_theta_max         53.694
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         10888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0710
_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^)+(0.1067P)^2^+11.8983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7285
_reflns_number_total             10888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04705c1.cif
_cod_data_source_block           AS3
_cod_depositor_comments
'Adding full bibliography for 7057102--7057103.cif.'
_cod_database_code               7057102
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              17614
_shelx_fab_checksum              27101