Rhodium paddlewheel dimers containing the π···π stacking, 1,8-naphthalimide supramolecular synthon
Daniel L. Reger; Agota Debreczeni; Mark D. Smith; Inorganica Chimica Acta 378 (2011) 42–48; doi:10.1016/j.ica.2011.08.011

data_1513099
_publ_section_title
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 Rhodium paddlewheel dimers containing the \p&#x00B7;&#x00B7;&#x00B7;\p
 stacking, 1,8-naphthalimide supramolecular synthon
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_journal_issue                   1
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              42
_journal_page_last               48
_journal_paper_doi               10.1016/j.ica.2011.08.011
_journal_volume                  378
_journal_year                    2011
_chemical_formula_moiety         'C70 H50 N6 O16 Rh2, 3(C3 H7 N O)'
_chemical_formula_sum            'C79 H71 N9 O19 Rh2'
_chemical_formula_weight         1656.27
_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                101.5590(10)
_cell_angle_beta                 103.3500(10)
_cell_angle_gamma                96.6690(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1223(7)
_cell_length_b                   11.8226(7)
_cell_length_c                   14.3795(9)
_cell_measurement_reflns_used    5606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.385
_cell_measurement_theta_min      2.381
_cell_volume                     1776.07(19)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28532
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular, cleaved'
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0469P)^2^+0.6462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                6464
_reflns_number_total             7275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ad10s.cif
_cod_data_source_block           ad10s
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               1513099