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_1513096
_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         'C66 H54 N6 O18 Rh2'
_chemical_formula_sum            'C66 H54 N6 O18 Rh2'
_chemical_formula_weight         1424.97
_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                89.0880(10)
_cell_angle_beta                 71.9840(10)
_cell_angle_gamma                88.2510(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0902(7)
_cell_length_b                   11.9848(9)
_cell_length_c                   14.7501(11)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.057
_cell_measurement_theta_min      2.170
_cell_volume                     1695.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21101
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4798
_reflns_number_total             6024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ad03sqz.cif
_cod_data_source_block           ad03sqz
_cod_depositor_comments
;
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 
;
_cod_database_code               1513096