Rhodium amidinate dimers as structural and functional hubs for multimetallic assemblies.
Chartrand, Daniel; Hanan, Garry S.; Inorganic chemistry 53 (2014) 624–636; doi:10.1021/ic4024585

data_4337567
_publ_section_title
;
 Rhodium amidinate dimers as structural and functional hubs for
 multimetallic assemblies.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              624
_journal_page_last               636
_journal_paper_doi               10.1021/ic4024585
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'(C87 H67 N15 O3 Re Rh2),(F6 P), 2.5(C2 H3 N),'
_chemical_formula_sum            'C92 H74.5 F6 N17.5 O3 P Re Rh2'
_chemical_formula_weight         2010.18
_chemical_name_systematic
; 
acetonitrile(N"-(2,2'-bipyridinetricarbonyl-rhenium(I))-N,N'-diphenyl-
isonicotinamidate)-tris(N,N'-diphenylisonicotinamidate)dirhodium(II,II)
 hexafluorophospate, acetonitrile 2.5 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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.315(8)
_cell_angle_beta                 77.197(8)
_cell_angle_gamma                73.324(7)
_cell_formula_units_Z            2
_cell_length_a                   12.692(2)
_cell_length_b                   17.182(3)
_cell_length_c                   21.751(3)
_cell_measurement_reflns_used    21020
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      2.74
_cell_volume                     4338.3(12)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48357
_diffrn_reflns_theta_full        67.63
_diffrn_reflns_theta_max         67.63
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    6.497
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         15021
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0000P)^2^+23.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                12111
_reflns_number_total             15021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4024585_si_002.cif
_cod_data_source_block           dani10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (19
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (38
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (4
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4338.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C92 H74.50 F6 N17.50 O3 P Re Rh2'
_cod_database_code               4337567