Preparation and characterization of rhodium(iii), iridium(iii) and ruthenium(ii) bearing 1,3- or 1,4-dithianesElectronic supplementary information (ESI) available: Crystal data and ORTEP figures for 2b, 2ab and 3c and further experimental details. See http://www.rsc.org/suppdata/dt/b3/b306496d/
Yamamoto, Yasuhiro; Sakamoto, Shinobu; Ohki, Yuka; Usuzawa, Akihiro; Fujita, Masanori; Mochida, Tomoyuki; Dalton Transactions  (2003) 3534–; doi:10.1039/b306496d

data_7013339
_publ_section_title
;
 Preparation and characterization of rhodium(iii), iridium(iii) and
 ruthenium(ii) bearing 1,3- or 1,4-dithianesElectronic supplementary
 information (ESI) available: Crystal data and ORTEP figures for 2b,
 2ab and 3c and further experimental details. See
 http://www.rsc.org/suppdata/dt/b3/b306496d/
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3534
_journal_paper_doi               10.1039/b306496d
_journal_year                    2003
_chemical_formula_sum            'C19 H33 Cl3 F6 P Rh S4'
_chemical_formula_weight         743.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jul  7 23:38:07 2003'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 89.59(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.79(2)
_cell_length_b                   12.114(8)
_cell_length_c                   19.49(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.3
_cell_volume                     3020(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06474
_diffrn_orient_matrix_UB_12      0.04249
_diffrn_orient_matrix_UB_13      -0.01166
_diffrn_orient_matrix_UB_21      0.02623
_diffrn_orient_matrix_UB_22      -0.01153
_diffrn_orient_matrix_UB_23      0.04768
_diffrn_orient_matrix_UB_31      0.03506
_diffrn_orient_matrix_UB_32      -0.06983
_diffrn_orient_matrix_UB_33      -0.01496
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5874
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        -0.64
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1359
_refine_ls_shift/su_max          0.1000
_refine_ls_shift/su_mean         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                2568
_reflns_number_total             5325
_reflns_threshold_expression     >4.0sigma(I)
_cod_data_source_file            b306496d.txt
_cod_data_source_block           afc5s.xtl_master_file_a
_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_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        3020(4)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C19 H33 Cl3 F6 P S4 Rh '
_cod_database_code               7013339