Ag(I) and Tl(I) Precursors as Transfer Agents of a Pyrrole-Based Pincer Ligand to Late Transition Metals.
Kessler, Julie A.; Iluc, Vlad M.; Inorganic chemistry  (2014) 141111134546005–; doi:10.1021/ic501600s

data_4341673
_publ_section_title
;
 Ag(I) and Tl(I) Precursors as Transfer Agents of a Pyrrole-Based Pincer
 Ligand to Late Transition Metals.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141111134546005
_journal_paper_doi               10.1021/ic501600s
_journal_year                    2014
_chemical_formula_sum            'C36 H68 Ag2 N2 P4'
_chemical_formula_weight         868.54
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6741(8)
_cell_length_b                   12.4087(8)
_cell_length_c                   28.6835(18)
_cell_measurement_temperature    120(2)
_cell_volume                     4155.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0317P)^2^+1.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                7116
_reflns_number_total             8147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501600s_si_002.cif
_cod_data_source_block           jk1_182
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4341673