Role of Dispersion in Metallophilic Hg···M Interactions (M = Cu, Ag, Au) within Coinage Metal Complexes of Bis(6-diphenylphosphinoacenaphth-5-yl)mercury.
Hupf, Emanuel; Kather, Ralf; Vogt, Matthias; Lork, Enno; Mebs, Stefan; Beckmann, Jens; Inorganic chemistry 55 (2016) 11513–11521; doi:10.1021/acs.inorgchem.6b02056

data_4349180
_publ_section_title
;
 Role of Dispersion in Metallophilic Hg&#x00B7;&#x00B7;&#x00B7;M
 Interactions (M = Cu, Ag, Au) within Coinage Metal Complexes of
 Bis(6-diphenylphosphinoacenaphth-5-yl)mercury.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11513
_journal_page_last               11521
_journal_paper_doi               10.1021/acs.inorgchem.6b02056
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C52 H43 B Cl4 Cu F4 Hg N P2'
_chemical_formula_weight         1236.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.3760(10)
_cell_angle_beta                 99.3160(10)
_cell_angle_gamma                92.8730(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2731(4)
_cell_length_b                   12.8124(4)
_cell_length_c                   16.1601(5)
_cell_measurement_reflns_used    9185
_cell_measurement_temperature    100
_cell_measurement_theta_max      42.26
_cell_measurement_theta_min      2.44
_cell_volume                     2449.50(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            214027
_diffrn_reflns_theta_full        42.64
_diffrn_reflns_theta_max         42.64
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.6279
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         35472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0342P)^2^+0.7294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                29831
_reflns_number_total             35472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02056_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349180