Chlorido(η^4^-cycloocta-1,5-diene)[(<i>S</i>)-2-(methoxymethyl)pyrrolidine-κ<i>N</i>]rhodium(I)
Dahlenburg, Lutz; Treffert, Harald; Heinemann, Frank W.; Acta Crystallographica Section E 63 (2007) m2855–m2855; doi:10.1107/S1600536807052920

data_2215765
_publ_section_title
Chlorido(\h^4^-cycloocta-1,5-diene)[(<i>S</i>)-2-(methoxymethyl)pyrrolidine-\k<i>N</i>]rhodium(I)
_journal_coeditor_code           BG3061
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2855
_journal_page_last               m2855
_journal_paper_doi               10.1107/S1600536807052920
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh Cl (C8 H12) (C6 H13 N O)]'
_chemical_formula_moiety         'C14 H25 Cl N O Rh'
_chemical_formula_sum            'C14 H25 Cl N O Rh'
_chemical_formula_weight         361.71
_chemical_name_systematic
;Chlorido(\h^4^-cycloocta-1,5-diene)[(<i>S</i>)-2-(methoxymethyl)pyrrolidine-
\kN]rhodium(I)
;
_space_group_IT_number           1
_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                92.253(3)
_cell_angle_beta                 95.026(3)
_cell_angle_gamma                114.841(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5499(2)
_cell_length_b                   6.6563(2)
_cell_length_c                   18.8540(7)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     740.44(4)
_computing_cell_refinement       'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Bruker, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
 \w-rotations with 1.70 \% and 76 sec per frame
;
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19576
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.350
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.1842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                7246
_reflns_number_total             7489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3061.cif
_cod_data_source_block           I
_cod_database_code               2215765
_cod_database_fobs_code          2215765