A Dual-Emissive Phosphine–Borane Lewis Pair with a U-Shaped Linker: Impact of Methylation and Complexation on Fluoride Binding Affinity
Li, Yufei; Kang, Youngjin; Lu, Jia-Sheng; Wyman, Ian; Ko, Soo-Byung; Wang, Suning; Organometallics 33 (2014) 964–; doi:10.1021/om4011406

data_4082380
_publ_section_title
;
 A Dual-Emissive Phosphine--Borane Lewis Pair with a U-Shaped Linker:
 Impact of Methylation and Complexation on Fluoride Binding Affinity
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              964
_journal_paper_doi               10.1021/om4011406
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C52 H46 B P'
_chemical_formula_weight         712.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.292(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.139(4)
_cell_length_b                   11.1890(19)
_cell_length_c                   13.706(2)
_cell_measurement_temperature    180(2)
_cell_volume                     4033.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15900
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9969
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.050
_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     493
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                5261
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4011406_si_001.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 
;
_cod_original_cell_volume        4033.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4082380