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_4317574
_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 Hg O2 P2 '
_chemical_formula_sum            'C36 H28 Hg O2 P2'
_chemical_formula_weight         755.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2001-08-13
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1997-08-18 - Report on C36 H28 P2 Hg O2
            by Mark Bown and David C. R. Hockless
            for Martin A. Bennett and Maria Contel
2001-08-20 - Anthony C. Willis  produces cif
2001-08-20 - passes checkcif with some warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 98.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.331(3)
_cell_length_b                   9.381(2)
_cell_length_c                   14.516(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      10.3
_cell_volume                     1526.8(7)
_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
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06474
_diffrn_orient_matrix_UB_12      0.06888
_diffrn_orient_matrix_UB_13      -0.02355
_diffrn_orient_matrix_UB_21      0.04201
_diffrn_orient_matrix_UB_22      0.07640
_diffrn_orient_matrix_UB_23      0.04015
_diffrn_orient_matrix_UB_31      0.04471
_diffrn_orient_matrix_UB_32      0.02794
_diffrn_orient_matrix_UB_33      -0.05177
_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  0.01734
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3046
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        -0.65
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.190
_exptl_absorpt_correction_T_max  .660
_exptl_absorpt_correction_T_min  .479
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.80
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.903
_refine_ls_goodness_of_fit_ref   2.198
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0395
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                1834
_reflns_number_total             2707
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic010890z_1.cif
_cod_data_source_block           con5
_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 21/n '
_cod_original_formula_sum        'C36 H28 Hg O2 P2 '
_cod_database_code               4317574