Novel Trisphosphine Ligand Containing 1,3,5-Triazine Core, [2,4,6-C3N3{C6H4PPh2-p}3]: Synthesis and Transition Metal Chemistry.
Naik, Susmita; Kumaravel, Maruthai; Mague, Joel T.; Balakrishna, Maravanji S.; Inorganic chemistry 53 (2014) 1370–1381; doi:10.1021/ic402150k

data_4337371
_publ_section_title
;
 Novel Trisphosphine Ligand Containing 1,3,5-Triazine Core,
 [2,4,6-C3N3{C6H4PPh2-p}3]: Synthesis and Transition Metal Chemistry.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1370
_journal_page_last               1381
_journal_paper_doi               10.1021/ic402150k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C57 H42 Au3 Cl3 N3 P3'
_chemical_formula_sum            'C57 H42 Au3 Cl3 N3 P3'
_chemical_formula_weight         1559.10
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.484(1)
_cell_angle_beta                 104.102(1)
_cell_angle_gamma                90.936(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3827(8)
_cell_length_b                   14.3140(10)
_cell_length_c                   19.9079(14)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.27
_cell_volume                     3003.8(4)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    7.557
_exptl_absorpt_correction_T_max  0.6198
_exptl_absorpt_correction_T_min  0.2085
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
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_platon_squeeze_details
;
In the final stages of refinement, two regions of electron 
density which appeared to contain disordered solvent
dichloromethane at partial occupancy, were seen. All attempts 
to model this disorder in a reasonable manner were unsuccessful 
so they were removed with the SQUEEZE option of PLATON 
(Spek, 2010).
;
_refine_diff_density_max         1.877
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         14603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                11301
_reflns_number_total             14603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402150k_si_001.cif
_cod_data_source_block           msb503_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337371