#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:58:55 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041346
loop_
_publ_author_name
'Justyniak, Iwona'
'Prochowicz, Daniel'
'Tulewicz, Adam'
'Bury, Wojciech'
'Goś, Piotr'
'Lewiński, Janusz'
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002  147.0000   58.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00  -42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5002  124.0000    5.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783   19.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783 -124.0000  -73.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0783  -57.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  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       'ω 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/[σ²(Fo²)+(0.0623P)²+0.1577P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8321(2) 0.7968(2) 0.7052(2) 0.0261(4) Uani 1 1 d . .
H1A H 0.9196 0.8395 0.6636 0.039 Uiso 1 1 calc R U
H1B H 0.8038 0.6656 0.6488 0.039 Uiso 1 1 calc R U
H1C H 0.8980 0.8536 0.8364 0.039 Uiso 1 1 calc R U
C2 C 0.3705(2) 0.8016(2) 0.7005(2) 0.0275(4) Uani 1 1 d . .
H2A H 0.4204 0.8598 0.8316 0.041 Uiso 1 1 calc R U
H2B H 0.3244 0.6707 0.6452 0.041 Uiso 1 1 calc R U
H2C H 0.2595 0.8451 0.6555 0.041 Uiso 1 1 calc R U
C3 C 0.6232(2) 1.2431(2) 0.7428(2) 0.0171(3) Uani 1 1 d . .
C4 C 0.7100(2) 1.4147(2) 0.91831(19) 0.0167(3) Uani 1 1 d . .
C5 C 0.8186(2) 1.4154(2) 1.0753(2) 0.0203(3) Uani 1 1 d . .
H5 H 0.8373 1.3064 1.0696 0.024 Uiso 1 1 calc R U
C6 C 0.8988(2) 1.5763(2) 1.2395(2) 0.0267(4) Uani 1 1 d . .
H6 H 0.9720 1.5777 1.3469 0.032 Uiso 1 1 calc R U
C7 C 0.8724(2) 1.7353(2) 1.2471(2) 0.0285(4) Uani 1 1 d . .
H7 H 0.9283 1.8454 1.3598 0.034 Uiso 1 1 calc R U
C8 C 0.7648(3) 1.7345(2) 1.0909(2) 0.0276(4) Uani 1 1 d . .
H8 H 0.7475 1.8440 1.0969 0.033 Uiso 1 1 calc R U
C9 C 0.6829(2) 1.5741(2) 0.9266(2) 0.0208(3) Uani 1 1 d . .
H9 H 0.6082 1.5730 0.8196 0.025 Uiso 1 1 calc R U
O1 O 0.65363(18) 1.10133(15) 0.73846(16) 0.0281(3) Uani 1 1 d . .
O2 O 0.47796(18) 0.75360(16) 0.39628(15) 0.0270(3) Uani 1 1 d . .
Al1 Al 0.58378(6) 0.85956(6) 0.63900(6) 0.01617(17) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C3 O2 123.09(14) . 2_676
O1 C3 C4 118.77(14) . .
O2 C3 C4 118.14(14) 2_676 .
C9 C4 C5 120.28(14) . .
C9 C4 C3 120.02(14) . .
C5 C4 C3 119.70(14) . .
C6 C5 C4 119.52(15) . .
C7 C6 C5 120.04(16) . .
C6 C7 C8 120.42(15) . .
C9 C8 C7 119.88(16) . .
C8 C9 C4 119.86(15) . .
C3 O1 Al1 151.93(11) . .
C3 O2 Al1 148.90(11) 2_676 .
O1 Al1 O2 108.70(6) . .
O1 Al1 C1 105.84(7) . .
O2 Al1 C1 105.96(7) . .
O1 Al1 C2 106.69(7) . .
O2 Al1 C2 106.73(7) . .
C1 Al1 C2 122.40(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Al1 1.9460(17) .
C2 Al1 1.9490(17) .
C3 O1 1.2568(19) .
C3 O2 1.2644(19) 2_676
C3 C4 1.480(2) .
C4 C9 1.388(2) .
C4 C5 1.397(2) .
C5 C6 1.385(2) .
C6 C7 1.385(3) .
C7 C8 1.388(3) .
C8 C9 1.385(2) .
O1 Al1 1.8073(13) .
O2 C3 1.2644(19) 2_676
O2 Al1 1.8106(12) .
