Study of the Nature of Closed-Shell HgII···MI (M = Cu, Ag, Au) Interactions
López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David; Organometallics 34 (2015) 3029–; doi:10.1021/acs.organomet.5b00334

data_4087567
_publ_section_title
;
 Study of the Nature of Closed-Shell HgII&#x00B7;&#x00B7;&#x00B7;MI (M =
 Cu, Ag, Au) Interactions
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3029
_journal_paper_doi               10.1021/acs.organomet.5b00334
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H28 Br Cu Hg P2, 0.5(C7 H8)'
_chemical_formula_sum            'C39.5 H32 Br Cu Hg P2'
_chemical_formula_weight         1825.26
_chemical_name_common            dpg23/dp283
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-03-17T16:15:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.8310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3744(3)
_cell_length_b                   12.69870(10)
_cell_length_c                   24.9692(4)
_cell_measurement_reflns_used    16117
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     6753.24(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.465385E-1
_diffrn_orient_matrix_UB_12      -0.21092E-2
_diffrn_orient_matrix_UB_13      -0.85477E-2
_diffrn_orient_matrix_UB_21      0.29058E-2
_diffrn_orient_matrix_UB_22      0.607919E-1
_diffrn_orient_matrix_UB_23      -0.251269E-1
_diffrn_orient_matrix_UB_31      0.54949E-2
_diffrn_orient_matrix_UB_32      -0.500118E-1
_diffrn_orient_matrix_UB_33      -0.301825E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            108948
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.477
_exptl_absorpt_correction_T_max  0.3585
_exptl_absorpt_correction_T_min  0.2875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'multi-scan based on symmetry-related measurements'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.577
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         15481
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+15.0166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                12842
_reflns_number_total             15481
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00334_si_005.cif
_cod_data_source_block           dpg23
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C79 H64 Br2 Cu2 Hg2 P4'
_cod_original_formula_weight         1825.26
_cod_original_formula_moiety         'C79 H64 Br2 Cu2 Hg2 P4'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4087567