Three- and Four-Coordinate Gold(I) Complexes of 3,6-Bis(diphenylphosphino)pyridazine: Monomers, Polymers, and a Metallocryptand Cage
Vincent J. Catalano; Mark A. Malwitz; Stephen J. Horner; John Vasquez; Inorganic Chemistry 42 (2003) 2141–2148; doi:10.1021/ic020601m

data_4313356
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Three- and Four-Coordinate Gold(I) Complexes of
 3,6-Bis(diphenylphosphino)pyridazine: Monomers, Polymers, and a
 Metallocryptand Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2141
_journal_page_last               2148
_journal_paper_doi               10.1021/ic020601m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C98.25 H64 Au2 Cl1.5 F12 N6 P8'
_chemical_formula_weight         2251.42
_chemical_name_common            2
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                95.600(4)
_cell_angle_beta                 102.745(3)
_cell_angle_gamma                112.860(2)
_cell_formula_units_Z            2
_cell_length_a                   16.233(2)
_cell_length_b                   16.303(2)
_cell_length_c                   20.110(3)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    91(2)
_cell_volume                     4682.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21205
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.7384
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_type   'sad abs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         21205
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+20.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                14331
_reflns_number_total             21205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020601m_3.cif
_cod_data_source_block           mn1341a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4682.5(11)
_cod_original_formula_sum        'C98.25 H64 Au2 Cl1.50 F12 N6 P8'
_cod_database_code               4313356