μ~2~-<i>m</i>-Xylylenebis(salicylaldiminato)-bis(η^4^-1,5-cyclooctadiene)dirhodium(I) dichloromethane solvate
Gregory, Stacie; Laxman, Ravi K.; Fronczek, Frank R.; Maverick, Andrew W.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) m1316–m1317; doi:10.1107/S1600536812040603

data_2236159
_publ_section_title
;
 \m~2~-<i>m</i>-Xylylenebis(salicylaldiminato)-bis(\h^4^-1,5-cyclooctadiene)dirhodium(I)
 dichloromethane solvate
;
_journal_coeditor_code           CV5334
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1316
_journal_page_last               m1317
_journal_paper_doi               10.1107/S1600536812040603
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh2 (C22 H18 N2 O2) (C8 H12)2] , C H2 Cl2'
_chemical_formula_moiety         'C38 H42 N2 O2 Rh2, C H2 Cl2'
_chemical_formula_sum            'C39 H44 Cl2 N2 O2 Rh2'
_chemical_formula_weight         849.48
_chemical_name_systematic
;
\m~2~-<i>m</i>-Xylylenebis(salicylaldiminato)-
bis(\h^4^-1,5-cyclooctadiene)dirhodium(I)
dichloromethane solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.0810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0829(4)
_cell_length_b                   18.8607(4)
_cell_length_c                   11.2352(2)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      2.546
_cell_volume                     3365.31(13)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and GAUSSIAN09 (Frisch <i>et al.</i>,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17250
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.83
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.961
_refine_ls_extinction_coef       0.00049(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0322P)^2^+4.6131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                8682
_reflns_number_total             10328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236159
_cod_database_fobs_code          2236159