Bis(η^4^-cycloocta-1,5-diene)rhodium(I) trifluoromethanesulfonate
Dahlenburg, Lutz; Osthoff, Nils; Heinemann, Frank; Acta Crystallographica Section E 57 (2001) m117–m118; doi:10.1107/S1600536801003208

data_2200147
_publ_section_title
;
 Bis(\h^4^-cycloocta-1,5-diene)rhodium(I) trifluoromethanesulfonate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m117
_journal_page_last               m118
_journal_paper_doi               10.1107/S1600536801003208
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh (C8 H12)2] (C F3 S O3)'
_chemical_formula_moiety         'C16 H24 Rh 1+, C1 F3 O3 S1 1-'
_chemical_formula_sum            'C17 H24 F3 O3 Rh S'
_chemical_formula_weight         468.33
_chemical_name_systematic
;
 Bis(\h^4^-cycloocta-1,5-diene)rhodium(I)trifluoromethanesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.425(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.072(2)
_cell_length_b                   17.617(2)
_cell_length_c                   14.840(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      7.4
_cell_volume                     3662.5(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3(Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius CAD-4 MACH3'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7359
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  .828
_exptl_absorpt_correction_T_min  .788
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .18
_refine_diff_density_max         .79
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^+12.5891P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .154
_reflns_number_gt                2158
_reflns_number_total             3300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_type_symbol data item values from 'dummy' to '.'
 for all dummy atoms.

 Antanas Vaitkus,
 2017-02-20

  Fixing enumerator value for data item
  _exptl_absorpt_correction_type: "\y scan" -> " psi-scan", to onform
  dictionary definitions.

  Saulius Gra\<zulis
  2014-05-06
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200147
_cod_database_fobs_code          2200147