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_7112174
_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         'C52 H72 B1 Ga1 Hg1 N4'
_chemical_formula_sum            'C52 H72 B Ga Hg N4'
_chemical_formula_weight         1034.29
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.88590(9)
_cell_length_b                   20.35542(13)
_cell_length_c                   40.3562(3)
_cell_measurement_reflns_used    97291
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     10585.35(13)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            212566
_diffrn_reflns_theta_full        76.773
_diffrn_reflns_theta_max         76.773
_diffrn_reflns_theta_min         3.430
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.004
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.27
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0243
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         10732
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0398057
_refine_ls_shift/su_mean         0.0000968
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 13.1 7.65 10.8 4.42 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0490
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0484
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              0
_reflns_number_gt                10885
_reflns_number_total             11301
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.04
_oxford_diffrn_Wilson_scale      1.02
_oxford_refine_ls_r_factor_ref   0.0467
_oxford_refine_ls_scale          1.2947(16)
_oxford_reflns_number_all        11252
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4cc00697f2.cif
_cod_data_source_block           ADS179
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        10585.36(13)
_cod_original_sg_symbol_H-M      'P b c m '
_cod_original_formula_sum        'C52 H72 B1 Ga1 Hg1 N4'
_cod_database_code               7112174