Ligand-Modulated Chemical and Structural Implications in Four-, Five-, and Six-fold Coordinated Aluminum Heteroaryl Alkenolates.
Czympiel, Lisa; Pfrommer, Johannes; Tyrra, Wieland; Schäfer, Mathias; Mathur, Sanjay; Inorganic chemistry 54 (2015) 25–37; doi:10.1021/ic502549m

data_4341944
_publ_section_title
;
 Ligand-Modulated Chemical and Structural Implications in Four-, Five-,
 and Six-fold Coordinated Aluminum Heteroaryl Alkenolates.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              25
_journal_page_last               37
_journal_paper_doi               10.1021/ic502549m
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H28 Al2 F12 N4 O5 S4'
_chemical_formula_sum            'C32 H28 Al2 F12 N4 O5 S4'
_chemical_formula_weight         958.78
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.469(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6761(18)
_cell_length_b                   26.194(6)
_cell_length_c                   15.456(3)
_cell_measurement_reflns_used    13683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      3.1
_cell_volume                     4099.6(14)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_sigmaI/netI    0.2688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20735
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.675
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.675
_refine_ls_R_factor_all          0.2439
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                1303
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502549m_si_002.cif
_cod_data_source_block           Al{DMTTFP}2O
_cod_depositor_comments
'Adding full bibliography for 4341940--4341945.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341944