Bis(μ-pyridinyl-1-oxide)-1κ<i>O</i>^1^:2κ<i>C</i>^2^;1κ<i>C</i>^2^:2κ<i>O</i>^1^-bis[(η^4^-cycloocta-1,5-diene)rhodium(I)]
Rosa Fandos; Marc D. Walter; Acta Crystallographica Section E 62 (2006) m264–m266; doi:10.1107/S1600536806000523

data_2208190
_publ_section_title
Bis(\m-pyridinyl-1-oxide)-1\k<i>O</i>^1^:2\k<i>C</i>^2^;1\k<i>C</i>^2^:2\k<i>O</i>^1^-bis[(\h^4^-cycloocta-1,5-diene)rhodium(I)]
_journal_coeditor_code           WK6072
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m264
_journal_page_last               m266
_journal_paper_doi               10.1107/S1600536806000523
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Rh2 (C5 H4 N)2 (C8 H12)2]'
_chemical_formula_moiety         'C26 H32 N2 O2 Rh2'
_chemical_formula_sum            'C26 H32 N2 O2 Rh2'
_chemical_formula_weight         610.36
_chemical_name_systematic
;
Bis(\m-pyridinyl-1-oxide)-1\kO^1^:2\kC^2^;1\kC^2^:2\kO^1^-bis[(\h^4^-
cycloocta-1,5-diene)rhodium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9304(7)
_cell_length_b                   12.0102(6)
_cell_length_c                   14.1320(7)
_cell_measurement_reflns_used    6511
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.2
_cell_volume                     2320.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10107
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.528
_refine_diff_density_min         -1.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.056P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                3334
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208190
_cod_database_fobs_code          2208190