Structure investigations of group 13 organometallic carboxylates.
Justyniak, Iwona; Prochowicz, Daniel; Tulewicz, Adam; Bury, Wojciech; Goś, Piotr; Lewiński, Janusz; Dalton transactions (Cambridge, England : 2003) 46 (2017) 669–677; doi:10.1039/c6dt03958h

data_7041346
_publ_section_title
;
 Structure investigations of group 13 organometallic carboxylates.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              669
_journal_page_last               677
_journal_paper_doi               10.1039/c6dt03958h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C18 H22 Al2 O4'
_chemical_formula_weight         356.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                117.254(9)
_cell_angle_beta                 109.439(6)
_cell_angle_gamma                94.798(6)
_cell_formula_units_Z            1
_cell_length_a                   7.4170(3)
_cell_length_b                   8.6964(8)
_cell_length_c                   9.1984(8)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9957
_cell_measurement_theta_min      3.0292
_cell_volume                     477.25(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -85.00  -59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002  147.0000   58.0000 26

  2 omega  -74.00  -42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002  124.0000    5.0000 32

  3 omega   -6.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783   19.0000 -150.0000 89

  4 omega   12.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783 -124.0000  -73.0000 65

  5 omega  -19.00   32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -57.0000  -60.0000 51

  6 omega  -18.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783   19.0000  120.0000 107

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3254
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1769
_reflns_number_total             1948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03958h2.cif
_cod_data_source_block           comp2
_cod_depositor_comments
'Adding full bibliography for 7041345--7041349.cif.'
_cod_original_cell_volume        477.25(7)
_cod_database_code               7041346
_shelxl_version_number           2014/6
_shelx_res_checksum              93371