Thyminate(2-)-bridged cyclic tetranuclear rhodium(III) complexes formed by a template of a sodium, calcium or lanthanoid ion
Ayana Kashima; Mika Sakate; Hiromi Ota; Akira Fuyuhiro; Yukinari Sunatsuki; Takayoshi Suzuki; Chem.Commun. 51 (2015) 1889–; doi:10.1039/C4cc09087J

data_7116441
_publ_section_title
;
 Thyminate(2-)-bridged cyclic tetranuclear rhodium(III) complexes formed
 by a template of a sodium, calcium or lanthanoid ion
;
_journal_name_full               Chem.Commun.
_journal_page_first              1889
_journal_paper_doi               10.1039/C4cc09087J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C60 H76 N9 Na O11 Rh4, 3(C2 H3 N), H2 O'
_chemical_formula_sum            'C66 H87 N12 Na O12 Rh4'
_chemical_formula_weight         1675.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-12 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.6289(7)
_cell_length_b                   21.7265(7)
_cell_length_c                   29.7275(15)
_cell_measurement_reflns_used    51210
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     14615.4(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      186(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78632
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.029
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             6832
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         16164
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+11.0826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13013
_reflns_number_total             16164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09087j2a.cif
_cod_data_source_block           Rh4NaNO3
_cod_database_code               7116441
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.700
_shelx_res_checksum              48598