Group 11 Complexes of the P,Te-Centered Ligand [TePiPr2NPiPr2]-: Synthesis, Structures, and Insertion Reactions of the Copper(I) Complex with Chalcogens
Jamie S. Ritch; Tristram Chivers; Inorganic Chemistry 48 (2009) 3857–3865; doi:10.1021/ic802428b

data_4301991
_publ_section_title
;
Group 11 Complexes of the P,Te-Centered Ligand [TePiPr2NPiPr2]-:
Synthesis, Structures, and Insertion Reactions of the Copper(I) Complex
with Chalcogens
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3857
_journal_page_last               3865
_journal_paper_doi               10.1021/ic802428b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H84 Ag3 N3 P6 Te3'
_chemical_formula_sum            'C36 H84 Ag3 N3 P6 Te3'
_chemical_formula_weight         1451.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.819(8)
_cell_length_b                   11.851(2)
_cell_length_c                   24.668(5)
_cell_measurement_reflns_used    43936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.71
_cell_volume                     10957(4)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43936
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.891
_refine_diff_density_min         -2.239
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+153.0441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                6941
_reflns_number_total             9636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802428b_si_001_2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301991