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_4087569
_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         'C40 H36 Au Cl5 Hg O4 P2'
_chemical_formula_sum            'C40 H36 Au Cl5 Hg O4 P2'
_chemical_formula_weight         1217.43
_chemical_name_common            'DP125 1,2-dicloroetano/hx'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2015-02-25T10:46:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.108(4)
_cell_angle_beta                 90.531(4)
_cell_angle_gamma                113.305(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9246(8)
_cell_length_b                   13.0758(10)
_cell_length_c                   17.0443(8)
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.06
_cell_measurement_wavelength     0.71073
_cell_volume                     2053.1(3)
_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      120(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      0.633818E-1
_diffrn_orient_matrix_UB_12      0.783577E-1
_diffrn_orient_matrix_UB_13      0.464302E-1
_diffrn_orient_matrix_UB_21      0.465142E-1
_diffrn_orient_matrix_UB_22      0.275919E-1
_diffrn_orient_matrix_UB_23      -0.437446E-1
_diffrn_orient_matrix_UB_31      -0.638324E-1
_diffrn_orient_matrix_UB_32      0.363781E-1
_diffrn_orient_matrix_UB_33      -0.37277E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26525
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.747
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.3132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.142
_refine_diff_density_min         -8.211
_refine_diff_density_rms         0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1575P)^2^+13.1158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                6743
_reflns_number_total             8693
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00334_si_002.cif
_cod_data_source_block           t37
_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_cell_volume        2053.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4087569