Self-Assembled Cyclophane-Type Copper(I) Complexes of 2,4,6-Tris(diphenylphosphino)-1,3,5-triazine and Their Catalytic Application.
Ananthnag, Guddekoppa S.; Mague, Joel T.; Balakrishna, Maravanji S.; Inorganic chemistry 54 (2015) 10985–10992; doi:10.1021/acs.inorgchem.5b02075

data_4346751
_publ_section_title
;
 Self-Assembled Cyclophane-Type Copper(I) Complexes of
 2,4,6-Tris(diphenylphosphino)-1,3,5-triazine and Their Catalytic
 Application.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10985
_journal_page_last               10992
_journal_paper_doi               10.1021/acs.inorgchem.5b02075
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C75 H54 Cu3 I3 N9 P3'
_chemical_formula_sum            'C75 H54 Cu3 I3 N9 P3'
_chemical_formula_weight         1745.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                75.258(1)
_cell_angle_beta                 86.507(1)
_cell_angle_gamma                74.065(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5209(12)
_cell_length_b                   15.8765(17)
_cell_length_c                   24.201(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.9126
_cell_measurement_theta_min      2.2886
_cell_volume                     4116.2(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2014)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2014)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2014)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2014)'
_computing_structure_refinement  '<i>SHELXL-2014</i> (Sheldrick, 2014)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1114878
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         1.740
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.636
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         19957
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10476
_reflns_number_total             19957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02075_si_006.cif
_cod_data_source_block           msb658_a_sq
_cod_original_cell_volume        4116.3(8)
_cod_database_code               4346751
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2014/6
_shelx_res_checksum              76584
_shelx_hkl_checksum              22559
_shelx_fab_checksum              16935