Gold(i) complexes of cyclodiphosphazanes cis-{RP(μ-NtBu)}2: structure of a novel tetranuclear gold(i) macrocycle, [{Au{(o-MeOC6H4O)P(μ-NtBu)}2}4](ClO4)4
Chandrasekaran, P.; Mague, Joel T.; Balakrishna, Maravanji S.; Dalton Transactions  (2009) 5478–5486; doi:10.1039/b903075a

data_7001667
_publ_section_title
;
 Gold(i) complexes of cyclodiphosphazanes cis-{RP(\m-NtBu)}2: structure
 of a novel tetranuclear gold(i) macrocycle,
 [{Au{(o-MeOC6H4O)P(\m-NtBu)}2}4](ClO4)4
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5478
_journal_page_last               5486
_journal_paper_doi               10.1039/b903075a
_journal_year                    2009
_chemical_formula_sum            'C16 H38 Au2 Cl2 N4 P2'
_chemical_formula_weight         813.28
_chemical_name_common
;
Dichloro(mu-(1,3-di-tert-butyl-N,N,N',N-tetraethyl-
(1,3,2,4)diazadiphosphetidine-2,4-diamine)digold(i)
;
_chemical_name_systematic
;
Dichloro(\m-(1,3-di-tert-butyl-N,N,N',N-tetraethyl-
[1,3,2,4]diazadiphosphetidine-2,4-diamine)digold(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.954(1)
_cell_length_b                   16.680(1)
_cell_length_c                   17.748(1)
_cell_measurement_reflns_used    8922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.44
_cell_volume                     5019.0(5)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42732
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    12.028
_exptl_absorpt_correction_T_max  0.4500
_exptl_absorpt_correction_T_min  0.2620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0215P)^2^+3.0568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                5654
_reflns_number_total             6150
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b903075a.txt
_cod_data_source_block           msb195
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5019.0(6)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7001667