An Acyclic Dimer of Cyclodiphosphazane {tBuHN(tBuNP)2OCH2}2 Containing Alkoxo and Amido Functionalities: Synthesis, Derivatization, Bi- (PdII, RhI), and Tetranuclear (PdII, AuI, RhIAuI) Transition Metal Complexes
Maravanji S. Balakrishna; Ramalingam Venkateswaran; Joel T. Mague; Inorganic Chemistry 48 (2009) 1398–1406; doi:10.1021/ic801256h

data_4301408
_publ_section_title
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An Acyclic Dimer of Cyclodiphosphazane {tBuHN(tBuNP)2OCH2}2 Containing
Alkoxo and Amido Functionalities: Synthesis, Derivatization, Bi- (PdII,
RhI), and Tetranuclear (PdII, AuI, RhIAuI) Transition Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1398
_journal_page_last               1406
_journal_paper_doi               10.1021/ic801256h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C42 H84 Au2 Cl4 N6 O2 P4 Rh2'
_chemical_formula_sum            'C42 H84 Au2 Cl4 N6 O2 P4 Rh2'
_chemical_formula_weight         1570.59
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 107.241(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.156(2)
_cell_length_b                   19.090(3)
_cell_length_c                   21.947(3)
_cell_measurement_reflns_used    3539
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.22
_cell_volume                     5664.4(14)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17501
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    6.076
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.4626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         17501
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+51.6731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                14007
_reflns_number_total             17501
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic801256h_si_001_7.cif
_cod_data_source_block           msb339a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301408