Heavy metal boryl chemistry: complexes of cadmium, mercury and lead
Andrey V. Protchenko; Deepak Dange; Andrew D. Schwarz; Christina Y. Tang; Nicholas Phillips; Philip Mountford; Cameron Jones; Simon Aldridge; Chem.Commun. 50 (2014) 3841–; doi:10.1039/C4CC00697F

data_7112173
_publ_section_title
;
 Heavy metal boryl chemistry: complexes of cadmium, mercury and lead
;
_journal_name_full               Chem.Commun.
_journal_page_first              3841
_journal_paper_doi               10.1039/C4CC00697F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C26 H36 B1 Br1 Hg1 N2'
_chemical_formula_sum            'C26 H36 B Br Hg N2'
_chemical_formula_weight         667.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                76.0209(4)
_cell_angle_beta                 89.6737(4)
_cell_angle_gamma                77.5030(5)
_cell_formula_units_Z            2
_cell_length_a                   9.53030(10)
_cell_length_b                   10.64140(10)
_cell_length_c                   14.11330(10)
_cell_measurement_reflns_used    5804
_cell_measurement_temperature    230
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1354.37(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      230
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10569
_diffrn_reflns_theta_full        26.942
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         5.182
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.172
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       113(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002443
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 2.82P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0726
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5794
_reflns_number_total             6108
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      4.60
_oxford_refine_ls_r_factor_ref   0.0305
_oxford_refine_ls_scale          0.4905(7)
_oxford_reflns_number_all        6108
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c4cc00697f2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H36 B1 Br1 Hg1 N2'
_cod_database_code               7112173