Halogen-free water-stable aluminates as replacement for persistent fluorinated weakly-coordinating anions
Söhner, T.; Braun, F.; Over, L. C.; Mehlhose, S.; Rominger, F.; Straub, B. F.; Green Chem. 16 (2014) 4696–; doi:10.1039/C4GC00928B

data_7217287
_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            'C25 H27 Br O'
_chemical_formula_weight         423.37
_chemical_name_common            'Alphetbat Brommmethyphenol'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.091(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.971(4)
_cell_length_b                   11.013(4)
_cell_length_c                   19.557(8)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.36
_cell_measurement_theta_min      3.70
_cell_volume                     2142.1(15)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.616
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.616
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8665
_diffrn_reflns_point_group_measured_fraction_full 0.616
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.257
_diffrn_reflns_theta_min         2.048
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.7571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1555
_reflns_number_total             2380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4gc00928b2.cif
_cod_data_source_block           tis27
_cod_depositor_comments
'Adding full bibliography for 7217280--7217291.cif.'
_cod_original_cell_volume        2142.3(15)
_cod_database_code               7217287
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.861
_shelxl_version_number           2013-3