Terpyridine‒Triarylborane Conjugates for the Dual Complexation of Zinc(II) Cation and Fluoride Anion
Lee, Young Hoon; Nghia, Nguyen Van; Go, Min Jeong; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung; Organometallics 33 (2014) 753–; doi:10.1021/om401151p

data_4082480
_publ_section_title
;
 Terpyridine--Triarylborane Conjugates for the Dual Complexation of
 Zinc(II) Cation and Fluoride Anion
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              753
_journal_paper_doi               10.1021/om401151p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         C41H36BCl2N3Zn
_chemical_formula_sum            'C41 H36 B Cl2 N3 Zn'
_chemical_formula_weight         717.81
_chemical_name_systematic
;
 ?
;
_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                 93.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.101(3)
_cell_length_b                   13.544(3)
_cell_length_c                   15.993(3)
_cell_measurement_reflns_used    94289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      0.36
_cell_volume                     3479.5(12)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49278
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         29.496
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.597
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0125(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         13732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0409
_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/[\s^2^(Fo^2^)+(0.0730P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10890
_reflns_number_total             13732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om401151p_si_002.cif
_cod_data_source_block           2ZnCl2
_cod_database_code               4082480
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-2