Di- and Tetranuclear Copper(I) Complexes Containing Phenylaminobis(phosphonite), PhN{P(OC6H4OMe-o)2}2, and Their Reactivity toward Bipyridyl Ligands
Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Paulose P. George; Joel T. Mague; Inorganic Chemistry 46 (2007) 848–858; doi:10.1021/ic061883j

data_4307374
_publ_section_title
;
Di- and Tetranuclear Copper(I) Complexes Containing
Phenylaminobis(phosphonite), PhN{P(OC6H4OMe-o)2}2, and Their Reactivity
toward Bipyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              848
_journal_page_last               858
_journal_paper_doi               10.1021/ic061883j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C38 H41 Cl2 Cu2 N O9 P2'
_chemical_formula_weight         915.64
_chemical_name_systematic
; 
 bis((\m~3~-chloro)(\m~2~-chloro)(\m~2~-bis(bis(o-
methoxyphenyl)phosphino)phenylamine)dicopper(I) 
tetrahydrofuran solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.985(1)
_cell_angle_beta                 93.765(1)
_cell_angle_gamma                90.897(1)
_cell_formula_units_Z            2
_cell_length_a                   10.8096(7)
_cell_length_b                   11.2597(8)
_cell_length_c                   16.097(1)
_cell_measurement_reflns_used    5962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.23
_cell_volume                     1954.4(2)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17567
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0411P)^2^+0.7819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                8024
_reflns_number_total             9078
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic061883jsi20061201_024151_2.cif
_cod_data_source_block           msb199
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4307374