Facile synthesis of multinuclear complexes based on a tetra(4-pyridyl)amidinate dirhodium(II) dimer
Chartrand, Daniel; Hanan, Garry S.; Chemical Communications (Cambridge, United Kingdom)  (2008) 727–729; doi:10.1039/b715205a

data_7113132
_publ_section_title
;
 Facile synthesis of multinuclear complexes based on a
 tetra(4-pyridyl)amidinate dirhodium(II) dimer
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              727
_journal_page_last               729
_journal_paper_doi               10.1039/b715205a
_journal_year                    2008
_chemical_formula_moiety         '(C72 H56 N12 Rh2), 2.5(C2 H6 O S), (H2O)'
_chemical_formula_sum            'C77 H73 N12 O3.5 Rh2 S2.5'
_chemical_formula_weight         1508.445
_chemical_name_common
;
tetra(N,N'-diphenyl-isonicotamidate) dirhodium,
dimethylsulfoxide pentasolvate, dihydrate
;
_chemical_name_systematic
;
tetra(N,N'-diphenyl-isonicotamidate) dirhodium, dimethylsulfoxide
pentasolvate, dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.913(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6654(14)
_cell_length_b                   27.3601(15)
_cell_length_c                   21.9392(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      15.00
_cell_volume                     14083.5(13)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47610
_diffrn_reflns_theta_full        68.12
_diffrn_reflns_theta_max         68.12
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinnabs (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1941
_refine_ls_number_reflns         47610
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+63.2468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                43788
_reflns_number_total             47610
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             7102876
_cod_data_source_file            b715205a.txt
_cod_data_source_block           gar168
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        14083.4(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7113132