Structural difference due to intramolecular stacking interactions in dinuclear rhodium(III) complexes [{Rh(η5-C5Me5)(L)}2]n+ containing pyrimidine-2-thionate and related ligands
Yamanari, Kazuaki; Fukuda, Ito; Yamamoto, Shiori; Kushi, Yoshihiko; Fuyuhiro, Akira; Kubota, Naoko; Fukuo, Tsuyoshi; Arakawa, Ryuichi; Journal of the Chemical Society, Dalton Transactions  (2000) 2131–; doi:10.1039/b000098l

data_7009350
_publ_section_title
;
 Structural difference due to intramolecular stacking interactions in
 dinuclear rhodium(III) complexes [{Rh(\h5-C5Me5)(L)}2]n+ containing
 pyrimidine-2-thionate and related ligands
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2131
_journal_paper_doi               10.1039/b000098l
_journal_year                    2000
_chemical_formula_sum            'C35 H50 F12 N4 O P2 Rh2 S2'
_chemical_formula_weight         1102.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Tue Feb  9 17:20:55 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.32(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.727(4)
_cell_length_b                   13.366(3)
_cell_length_c                   21.707(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      11.4
_cell_volume                     4514.9(16)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00572
_diffrn_orient_matrix_UB_12      0.02672
_diffrn_orient_matrix_UB_13      -0.04343
_diffrn_orient_matrix_UB_21      0.00119
_diffrn_orient_matrix_UB_22      -0.06978
_diffrn_orient_matrix_UB_23      -0.01646
_diffrn_orient_matrix_UB_31      -0.06399
_diffrn_orient_matrix_UB_32      -0.00370
_diffrn_orient_matrix_UB_33      -0.00319
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8274
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        4.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2224.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0160
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                5128
_reflns_number_total             7954
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b000098l.txt
_cod_data_source_block           '[Rh2(Cp*)2(dmpymt)2](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        4514(1)
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C35 H50 F12 N4 O P2 S2 Rh2 '
_cod_database_code               7009350