Bis{(2-diphenylphosphino)phenyl}mercury: A P-Donor Ligand and Precursor to Mixed Metal-Mercury (d8-d10) Cyclometalated Complexes Containing 2-C6H4PPh2
Martin A. Bennett; Maria Contel; David C. R. Hockless; Lee L. Welling; Anthony C. Willis; Inorganic Chemistry 41 (2002) 844–855; doi:10.1021/ic010890z

data_4317576
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Bis{(2-diphenylphosphino)phenyl}mercury: A P-Donor Ligand and Precursor
 to Mixed Metal-Mercury (d8-d10) Cyclometalated Complexes Containing
 2-C6H4PPh2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              844
_journal_page_last               855
_journal_paper_doi               10.1021/ic010890z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C36 H28 Cl2 Hg P2 Pt , 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H32 Cl6 Hg P2 Pt'
_chemical_formula_weight         1159.02
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             1999-02-19
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1998-07-28 - Report on C38 H32 Cl6 Hg2 P2 Pt
             by Anthony C. Willis
             for Martin A. Bennett and Maria Contel
2001-07-27 - Anthony C. Willis  produces cif
2001-07-27 - passes checkcif with some warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.805(3)
_cell_length_b                   8.532(4)
_cell_length_c                   23.076(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      14.5
_cell_volume                     3899(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04395
_diffrn_orient_matrix_UB_12      -0.00792
_diffrn_orient_matrix_UB_13      -0.02114
_diffrn_orient_matrix_UB_21      -0.02475
_diffrn_orient_matrix_UB_22      0.02504
_diffrn_orient_matrix_UB_23      0.03662
_diffrn_orient_matrix_UB_31      0.00238
_diffrn_orient_matrix_UB_32      0.11422
_diffrn_orient_matrix_UB_33      -0.00949
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5062
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        -6.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.032
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
integration (Coppens, Leiserowitz & Rabinovich, 1965)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200.00
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.220
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.0169
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0441
_refine_ls_wR_factor_ref         0.0325
_reflns_number_gt                2167
_reflns_number_total             4498
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic010890z_3.cif
_cod_data_source_block           con21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C38 H32 Cl6 Hg P2 Pt '
_cod_database_code               4317576