Bis(μ-butyrato-κ^2^<i>O</i>:<i>O</i>')bis(μ-1,8-naphthyridine-κ^2^<i>N</i>:<i>N</i>')bis[chlororhodium(II)](<i>Rh{—</i>Rh}) acetonitrile solvate
Ebihara, Masahiro; Yang, Zhiyong; Kawamura, Takashi; Acta Crystallographica Section E 62 (2006) m3031–m3033; doi:10.1107/S1600536806043108

data_2211157
_publ_section_title
;Bis(\m-butyrato-\k^2^<i>O</i>:<i>O</i>')bis(\m-1,8-naphthyridine-\k^2^<i>N</i>:<i>N</i>')bis[chlororhodium(II)](<i>Rh{---</i>Rh})
 acetonitrile solvate
;
_journal_coeditor_code           OB2088
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3031
_journal_page_last               m3033
_journal_paper_doi               10.1107/S1600536806043108
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Rh2 (C4 H7 O2)2 cl2 (C8 H6 N2)2] , C2 H3 N'
_chemical_formula_moiety         'C24 H26 Cl2 N4 O4 Rh2 , C2 H3 N'
_chemical_formula_sum            'C26 H29 Cl2 N5 O4 Rh2'
_chemical_formula_weight         752.26
_chemical_name_systematic
;
Bis(\m-butyrato-\k^2^O:O')bis(\m-1,8-naphthyridine-
\k^2^N:N')bis[chlororhodium(II)] acetonitrile 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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 92.280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.561(2)
_cell_length_b                   9.301(3)
_cell_length_c                   17.904(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     2755.6(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9725
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.540
_refine_ls_extinction_coef       0.00059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0217P)^2^+1.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                5471
_reflns_number_total             6318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211157
_cod_database_fobs_code          2211157