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_4337369
_publ_section_title
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 Novel Trisphosphine Ligand Containing 1,3,5-Triazine Core,
 [2,4,6-C3N3{C6H4PPh2-p}3]: Synthesis and Transition Metal Chemistry.
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_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         'C114 H84 Cl6 N6 P6 Pt3'
_chemical_formula_sum            'C114 H84 Cl6 N6 P6 Pt3'
_chemical_formula_weight         2521.66
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.357(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.660(6)
_cell_length_b                   19.562(4)
_cell_length_c                   20.249(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.35
_cell_volume                     11467(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.921
_exptl_absorpt_correction_T_max  0.6098
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.15
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_refine_ls_number_reflns         10923
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_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                7451
_reflns_number_total             10923
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402150k_si_001.cif
_cod_data_source_block           msb494_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        11468(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337369