Structural and electrochemical investigations of the high fluoride affinity of sterically hindered 1,8-bis(boryl)naphthalenes.
Melaïmi, Mohand; Solé, Stéphane; Chiu, Ching-Wen; Wang, Huadong; Gabbaï, François P; Inorganic chemistry 45 (2006) 8136–8143; doi:10.1021/ic060709s

data_4350358
_publ_section_title
;
 Structural and electrochemical investigations of the high fluoride
 affinity of sterically hindered 1,8-bis(boryl)naphthalenes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8136
_journal_page_last               8143
_journal_paper_doi               10.1021/ic060709s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C46 H54 B2 F N3 O S'
_chemical_formula_weight         737.60
_chemical_name_common            '[2.F][S(NMe2)3]'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.579(14)
_cell_length_b                   21.12(2)
_cell_length_c                   28.62(3)
_cell_measurement_temperature    110(2)
_cell_volume                     8208(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34900
_diffrn_reflns_theta_full        23.22
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0753
_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^)+(0.0400P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                3171
_reflns_number_total             5822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060709ssi20060426_113028.cif
_cod_data_source_block           psi
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8207(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4350358