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_4337373
_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 Cu3 I3 N6 P6'
_chemical_formula_sum            'C114 H84 Cu3 I3 N6 P6'
_chemical_formula_weight         2295.01
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.302(2)
_cell_length_b                   20.302(2)
_cell_length_c                   46.497(5)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.40
_cell_volume                     16597(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0669
_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       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            32749
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
Disordered solvent in the lattice was removed with the SQUEEZE option of 
PLATON (Spek, 2012).
;
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
'The crystal is a racemic twin with a twin fraction of 0.48(5)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+14.8824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                3101
_reflns_number_total             5306
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402150k_si_001.cif
_cod_data_source_block           msb522a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 
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_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4337373