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_7057103
_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         'C52 H45 Ga N4 O5, 0.65(C H2 Cl2)'
_chemical_formula_sum            'C52.7 H46.4 Cl1.4 Ga N4 O5'
_chemical_formula_weight         934.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.7663(9)
_cell_length_b                   17.2278(4)
_cell_length_c                   14.6878(3)
_cell_measurement_reflns_used    5512
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.31
_cell_volume                     9118.7(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.751
_diffrn_reflns_theta_min         1.844
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             3881
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9678
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0524P)^2^+0.8008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6080
_reflns_number_total             9678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04705c1.cif
_cod_data_source_block           AS3_2016
_cod_depositor_comments
'Adding full bibliography for 7057102--7057103.cif.'
_cod_original_formula_sum        'C52.70 H46.40 Cl1.40 Ga N4 O5'
_cod_database_code               7057103
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              77567
_shelx_fab_checksum              60449