#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217284.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_7217284
loop_
_publ_author_name
'Söhner, T.'
'Braun, F.'
'Over, L. C.'
'Mehlhose, S.'
'Rominger, F.'
'Straub, B. F.'
_publ_section_title
;
 Halogen-free water-stable aluminates as replacement for persistent
 fluorinated weakly-coordinating anions
;
_journal_issue                   11
_journal_name_full               'Green Chem.'
_journal_page_first              4696
_journal_paper_doi               10.1039/C4GC00928B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C34 H52 N2 O2'
_chemical_formula_weight         520.78
_chemical_name_common            'Aletbat Bisphenol'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.025(5)
_cell_angle_beta                 93.011(5)
_cell_angle_gamma                104.712(5)
_cell_formula_units_Z            1
_cell_length_a                   5.9662(13)
_cell_length_b                   10.201(2)
_cell_length_c                   14.270(3)
_cell_measurement_reflns_used    1121
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.30
_cell_volume                     819.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5887
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0700
_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/[σ²(Fo²)+(0.0606P)²+0.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                1569
_reflns_number_total             2874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc00928b2.cif
_cod_data_source_block           tis17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217280--7217291.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217284
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3302(4) 0.7351(2) 0.84036(19) 0.0418(8) Uani 0.921(6) 1 d P A 1
H1 H 0.358(7) 0.725(4) 0.894(3) 0.073(16) Uiso 0.921(6) 1 d P A 1
C11 C 0.4995(5) 0.8373(3) 0.8139(2) 0.0323(7) Uani 0.921(6) 1 d P A 1
O1B O 0.919(5) 1.169(3) 0.924(2) 0.059(12) Uiso 0.079(6) 1 d P A 2
C11B C 0.4995(5) 0.8373(3) 0.8139(2) 0.0323(7) Uani 0.079(6) 1 d P A 2
H11B H 0.3854 0.7671 0.8334 0.039 Uiso 0.079(6) 1 calc PR A 2
C12 C 0.6380(5) 0.9479(3) 0.8835(2) 0.0331(8) Uani 1 1 d . . .
C13 C 0.8069(5) 1.0480(3) 0.8539(2) 0.0354(8) Uani 1 1 d . A 1
H13 H 0.9030 1.1224 0.9011 0.042 Uiso 1 1 calc R A 1
C14 C 0.8410(5) 1.0439(3) 0.7582(2) 0.0330(7) Uani 1 1 d . . .
C15 C 0.6981(5) 0.9327(3) 0.6926(2) 0.0355(8) Uani 1 1 d . A .
H15 H 0.7194 0.9277 0.6266 0.043 Uiso 1 1 calc R . .
C16 C 0.5251(5) 0.8275(3) 0.71593(19) 0.0323(8) Uani 1 1 d . . .
C17 C 0.5982(5) 0.9649(3) 0.9884(2) 0.0375(8) Uani 1 1 d . . .
H17A H 0.7442 1.0214 1.0281 0.045 Uiso 1 1 calc R . .
H17B H 0.5577 0.8726 1.0053 0.045 Uiso 1 1 calc R . .
C18 C 1.0218(5) 1.1593(3) 0.7265(2) 0.0403(8) Uani 1 1 d DU A .
C181 C 0.8917(16) 1.2400(13) 0.6782(13) 0.118(6) Uani 0.586(16) 1 d PDU A 1
H18A H 0.8005 1.2825 0.7240 0.178 Uiso 0.586(16) 1 calc PR A 1
H18B H 0.7867 1.1776 0.6236 0.178 Uiso 0.586(16) 1 calc PR A 1
H18C H 1.0027 1.3126 0.6553 0.178 Uiso 0.586(16) 1 calc PR A 1
C182 C 1.172(3) 1.0974(10) 0.6587(11) 0.113(6) Uani 0.586(16) 1 d PDU A 1
H18D H 1.2543 1.0440 0.6913 0.169 Uiso 0.586(16) 1 calc PR A 1
H18E H 1.2863 1.1720 0.6389 0.169 Uiso 0.586(16) 1 calc PR A 1
H18F H 1.0740 1.0362 0.6020 0.169 Uiso 0.586(16) 1 calc PR A 1
C183 C 1.184(2) 1.2614(11) 0.8103(6) 0.072(3) Uani 0.586(16) 1 d PDU A 1
H18G H 1.0910 1.3008 0.8568 0.109 Uiso 0.586(16) 1 calc PR A 1
H18H H 1.2869 1.3360 0.7861 0.109 Uiso 0.586(16) 1 calc PR A 1
H18I H 1.2781 1.2127 0.8415 0.109 Uiso 0.586(16) 1 calc PR A 1
C19 C 0.3742(5) 0.7067(3) 0.6391(2) 0.0373(8) Uani 1 1 d D A .
C191 C 0.4340(7) 0.7218(4) 0.5378(2) 0.0602(11) Uani 1 1 d D . .
H19A H 0.4054 0.8075 0.5251 0.090 Uiso 1 1 calc R A .
H19B H 0.3362 0.6423 0.4906 0.090 Uiso 1 1 calc R . .
H19C H 0.5985 0.7251 0.5329 0.090 Uiso 1 1 calc R . .
C192 C 0.1154(6) 0.7010(4) 0.6422(3) 0.0598(11) Uani 1 1 d D . .
H19D H 0.0697 0.6892 0.7056 0.090 Uiso 1 1 calc R A .
H19E H 0.0217 0.6227 0.5930 0.090 Uiso 1 1 calc R . .
H19F H 0.0894 0.7875 0.6298 0.090 Uiso 1 1 calc R . .
C193 C 0.4156(6) 0.5695(3) 0.6537(2) 0.0560(10) Uani 1 1 d D . .
H19G H 0.5816 0.5747 0.6525 0.084 Uiso 1 1 calc R A .
H19H H 0.3249 0.4938 0.6020 0.084 Uiso 1 1 calc R . .
H19I H 0.3667 0.5523 0.7157 0.084 Uiso 1 1 calc R . .
C184 C 1.2537(16) 1.1833(19) 0.7822(10) 0.066(4) Uani 0.414(16) 1 d PDU A 2
H18J H 1.2380 1.2040 0.8511 0.100 Uiso 0.414(16) 1 calc PR A 2
H18K H 1.3658 1.2618 0.7657 0.100 Uiso 0.414(16) 1 calc PR A 2
H18L H 1.3091 1.1000 0.7664 0.100 Uiso 0.414(16) 1 calc PR A 2
C185 C 0.937(3) 1.2902(10) 0.7446(12) 0.068(5) Uani 0.414(16) 1 d PDU A 2
H18M H 0.7872 1.2728 0.7065 0.102 Uiso 0.414(16) 1 calc PR A 2
H18N H 1.0517 1.3659 0.7261 0.102 Uiso 0.414(16) 1 calc PR A 2
H18O H 0.9186 1.3162 0.8130 0.102 Uiso 0.414(16) 1 calc PR A 2
C186 C 1.045(3) 1.1271(13) 0.6195(6) 0.058(4) Uani 0.414(16) 1 d PDU A 2
H18P H 0.8941 1.1141 0.5833 0.088 Uiso 0.414(16) 1 calc PR A 2
H18Q H 1.0958 1.0421 0.6031 0.088 Uiso 0.414(16) 1 calc PR A 2
H18R H 1.1604 1.2043 0.6030 0.088 Uiso 0.414(16) 1 calc PR A 2
N20 N 0.2985(5) 1.6162(3) 1.0103(2) 0.0622(9) Uani 1 1 d . . .
C20 C 0.2664(6) 1.5312(4) 1.0531(3) 0.0524(10) Uani 1 1 d . . .
C21 C 0.2229(7) 1.4217(4) 1.1080(3) 0.0708(12) Uani 1 1 d . . .
H21A H 0.2036 1.3317 1.0645 0.106 Uiso 1 1 calc R . .
H21B H 0.0809 1.4210 1.1396 0.106 Uiso 1 1 calc R . .
H21C H 0.3552 1.4388 1.1566 0.106 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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
C11 O1 H1 114(3) . .
O1 C11 C12 120.3(3) . .
O1 C11 C16 118.1(3) . .
C12 C11 C16 121.5(2) . .
C13 C12 C11 118.5(3) . .
C13 C12 C17 119.8(3) . .
C11 C12 C17 121.7(2) . .
C14 C13 C12 122.7(3) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C15 C14 C13 116.3(3) . .
C15 C14 C18 121.8(3) . .
C13 C14 C18 121.9(3) . .
C14 C15 C16 124.8(3) . .
C14 C15 H15 117.6 . .
C16 C15 H15 117.6 . .
C15 C16 C11 116.1(3) . .
C15 C16 C19 121.9(2) . .
C11 C16 C19 121.9(2) . .
C12 C17 C17 112.1(3) . 2_677
C12 C17 H17A 109.2 . .
C17 C17 H17A 109.2 2_677 .
C12 C17 H17B 109.2 . .
C17 C17 H17B 109.2 2_677 .
H17A C17 H17B 107.9 . .
C181 C18 C184 138.2(6) . .
C181 C18 C182 110.7(7) . .
C184 C18 C182 73.1(7) . .
C181 C18 C186 71.5(6) . .
C184 C18 C186 109.7(7) . .
C182 C18 C186 40.8(5) . .
C181 C18 C185 37.7(5) . .
C184 C18 C185 110.9(7) . .
C182 C18 C185 137.1(7) . .
C186 C18 C185 105.7(6) . .
C181 C18 C183 107.3(5) . .
C184 C18 C183 39.1(5) . .
C182 C18 C183 107.5(6) . .
C186 C18 C183 131.5(6) . .
C185 C18 C183 73.1(6) . .
C181 C18 C14 107.6(4) . .
C184 C18 C14 109.5(5) . .
C182 C18 C14 110.3(4) . .
C186 C18 C14 112.9(5) . .
C185 C18 C14 108.1(5) . .
C183 C18 C14 113.3(4) . .
C18 C181 H18A 109.5 . .
C18 C181 H18B 109.5 . .
H18A C181 H18B 109.5 . .
C18 C181 H18C 109.5 . .
H18A C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
C18 C182 H18D 109.5 . .
C18 C182 H18E 109.5 . .
H18D C182 H18E 109.5 . .
C18 C182 H18F 109.5 . .
H18D C182 H18F 109.5 . .
H18E C182 H18F 109.5 . .
C18 C183 H18G 109.5 . .
C18 C183 H18H 109.5 . .
H18G C183 H18H 109.5 . .
C18 C183 H18I 109.5 . .
H18G C183 H18I 109.5 . .
H18H C183 H18I 109.5 . .
C193 C19 C16 110.2(3) . .
C193 C19 C192 110.1(3) . .
C16 C19 C192 110.7(3) . .
C193 C19 C191 107.0(3) . .
C16 C19 C191 111.6(2) . .
C192 C19 C191 107.1(3) . .
C19 C191 H19A 109.5 . .
C19 C191 H19B 109.5 . .
H19A C191 H19B 109.5 . .
C19 C191 H19C 109.5 . .
H19A C191 H19C 109.5 . .
H19B C191 H19C 109.5 . .
C19 C192 H19D 109.5 . .
C19 C192 H19E 109.5 . .
H19D C192 H19E 109.5 . .
C19 C192 H19F 109.5 . .
H19D C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
C19 C193 H19G 109.5 . .
C19 C193 H19H 109.5 . .
H19G C193 H19H 109.5 . .
C19 C193 H19I 109.5 . .
H19G C193 H19I 109.5 . .
H19H C193 H19I 109.5 . .
C18 C184 H18J 109.5 . .
C18 C184 H18K 109.5 . .
H18J C184 H18K 109.5 . .
C18 C184 H18L 109.5 . .
H18J C184 H18L 109.5 . .
H18K C184 H18L 109.5 . .
C18 C185 H18M 109.5 . .
C18 C185 H18N 109.5 . .
H18M C185 H18N 109.5 . .
C18 C185 H18O 109.5 . .
H18M C185 H18O 109.5 . .
H18N C185 H18O 109.5 . .
C18 C186 H18P 109.5 . .
C18 C186 H18Q 109.5 . .
H18P C186 H18Q 109.5 . .
C18 C186 H18R 109.5 . .
H18P C186 H18R 109.5 . .
H18Q C186 H18R 109.5 . .
N20 C20 C21 179.5(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.380(3) .
O1 H1 0.81(4) .
C11 C12 1.398(4) .
C11 C16 1.401(4) .
C12 C13 1.387(4) .
C12 C17 1.512(4) .
C13 C14 1.385(4) .
C13 H13 0.9500 .
C14 C15 1.382(4) .
C14 C18 1.537(4) .
C15 C16 1.393(4) .
C15 H15 0.9500 .
C16 C19 1.532(4) .
C17 C17 1.540(6) 2_677
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C181 1.497(8) .
C18 C184 1.498(9) .
C18 C182 1.512(8) .
C18 C186 1.521(8) .
C18 C185 1.526(9) .
C18 C183 1.530(7) .
C181 H18A 0.9800 .
C181 H18B 0.9800 .
C181 H18C 0.9800 .
C182 H18D 0.9800 .
C182 H18E 0.9800 .
C182 H18F 0.9800 .
C183 H18G 0.9800 .
C183 H18H 0.9800 .
C183 H18I 0.9800 .
C19 C193 1.530(4) .
C19 C192 1.533(4) .
C19 C191 1.535(4) .
C191 H19A 0.9800 .
C191 H19B 0.9800 .
C191 H19C 0.9800 .
C192 H19D 0.9800 .
C192 H19E 0.9800 .
C192 H19F 0.9800 .
C193 H19G 0.9800 .
C193 H19H 0.9800 .
C193 H19I 0.9800 .
C184 H18J 0.9800 .
C184 H18K 0.9800 .
C184 H18L 0.9800 .
C185 H18M 0.9800 .
C185 H18N 0.9800 .
C185 H18O 0.9800 .
C186 H18P 0.9800 .
C186 H18Q 0.9800 .
C186 H18R 0.9800 .
N20 C20 1.136(4) .
C20 C21 1.463(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C11 C12 C13 179.7(3) .
C16 C11 C12 C13 -1.3(5) .
O1 C11 C12 C17 -4.0(5) .
C16 C11 C12 C17 175.1(3) .
C11 C12 C13 C14 1.1(5) .
C17 C12 C13 C14 -175.3(3) .
C12 C13 C14 C15 -0.6(5) .
C12 C13 C14 C18 177.2(3) .
C13 C14 C15 C16 0.4(5) .
C18 C14 C15 C16 -177.5(3) .
C14 C15 C16 C11 -0.5(5) .
C14 C15 C16 C19 -179.6(3) .
O1 C11 C16 C15 -180.0(3) .
C12 C11 C16 C15 1.0(4) .
O1 C11 C16 C19 -0.9(4) .
C12 C11 C16 C19 -180.0(3) .
C13 C12 C17 C17 94.1(4) 2_677
C11 C12 C17 C17 -82.2(4) 2_677
C15 C14 C18 C181 69.4(9) .
C13 C14 C18 C181 -108.3(9) .
C15 C14 C18 C184 -130.0(9) .
C13 C14 C18 C184 52.2(9) .
C15 C14 C18 C182 -51.4(9) .
C13 C14 C18 C182 130.8(9) .
C15 C14 C18 C186 -7.5(8) .
C13 C14 C18 C186 174.8(8) .
C15 C14 C18 C185 109.1(8) .
C13 C14 C18 C185 -68.7(8) .
C15 C14 C18 C183 -172.0(7) .
C13 C14 C18 C183 10.2(8) .
C15 C16 C19 C193 116.8(3) .
C11 C16 C19 C193 -62.2(4) .
C15 C16 C19 C192 -121.1(3) .
C11 C16 C19 C192 59.9(4) .
C15 C16 C19 C191 -2.0(4) .
C11 C16 C19 C191 179.0(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198965
