Diverse Reactivity of an Iron–Aluminium Complex with Substituted Pyridines
Gorgas, Nikolaus; White, Andrew J. P.; Crimmin, Mark Richard; Chemical Communications  (2022) –; doi:10.1039/D2CC04498F

data_7130639
_publ_section_title
;
 Diverse Reactivity of an Iron--Aluminium Complex with Substituted
 Pyridines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04498F
_journal_year                    2022
_chemical_formula_moiety         'C38 H65 Al Fe N3 P3'
_chemical_formula_sum            'C38 H65 Al Fe N3 P3'
_chemical_formula_weight         739.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6412(4)
_cell_length_b                   30.2391(8)
_cell_length_c                   16.6540(8)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9840
_cell_measurement_theta_min      4.7320
_cell_volume                     8380.5(5)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.810
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6436
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.451
_diffrn_reflns_theta_min         4.761
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0515P)^2^+7.1804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2454
_reflns_number_total             3431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04498f6.cif
_cod_data_source_block           8
_cod_database_code               7130639
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              28160
_shelx_hkl_checksum              59155