Reversible Coordination of Boron-, Aluminum-, Zinc-, Magnesium-, and Calcium-Hydrogen Bonds to Bent {CuL2} Fragments: Heavy σ Complexes of the Lightest Coinage Metal.
Hicken, Alexandra; White, Andrew J. P.; Crimmin, Mark R.; Inorganic chemistry 56 (2017) 8669–8682; doi:10.1021/acs.inorgchem.7b00182

data_4345929
_publ_section_title
;
 Reversible Coordination of Boron-, Aluminum-, Zinc-, Magnesium-, and
 Calcium-Hydrogen Bonds to Bent {CuL2} Fragments: Heavy \s Complexes of
 the Lightest Coinage Metal.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8669
_journal_page_last               8682
_journal_paper_doi               10.1021/acs.inorgchem.7b00182
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C29 H33 B Cu F6 N3'
_chemical_formula_sum            'C29 H33 B Cu F6 N3'
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_space_group_name_Hall           '-P 2ybc'
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.6570
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_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
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_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
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_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.551
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Dark orange'
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_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1058
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_reflns_number_gt                4712
_reflns_number_total             5834
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4345928--4345935.cif.'
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