Di-, tetra- and polynuclear RhI complexes containing phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2 and their catalytic investigation towards transfer hydrogenation reactions
Ganesamoorthy, Chelladurai; Balakrishna, Maravanji S.; Mague, Joel T.; Dalton Transactions  (2009) 1984–1990; doi:10.1039/b815849e

data_7000746
_publ_section_title
;
 Di-, tetra- and polynuclear RhI complexes containing
 phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
 and their catalytic investigation towards transfer hydrogenation
 reactions
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1984
_journal_page_last               1990
_journal_paper_doi               10.1039/b815849e
_journal_year                    2009
_chemical_formula_moiety         'C66 H64 Cl2 N4 O16 P4 Rh2'
_chemical_formula_sum            'C66 H64 Cl2 N4 O16 P4 Rh2'
_chemical_formula_weight         1569.81
_chemical_name_systematic
;
catena-Poly{dichloro(\m-1,4-bis(bis(bis(2-
methoxyphenoxy)phospino)amino)benzene-1\k^2^
P,P':2\k^2^P",P"')(\m-pyrazine-1\kN:2\kN')
dirhodium(I)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.072(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9519(9)
_cell_length_b                   11.3413(6)
_cell_length_c                   18.325(1)
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.20
_cell_volume                     3309.1(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23110
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4024
_reflns_number_total             5711
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b815849e.txt
_cod_data_source_block           msb368_0m
_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      P2(1)/n
_cod_database_code               7000746