Crystal structures of bis[2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]rhodium(III) complexes containing an acetonitrile or monodentate thyminate(1{-}) ligand
Sakate, Mika; Hosoda, Haruka; Suzuki, Takayoshi; Acta Crystallographica Section E 72 (2016) 543–547; doi:10.1107/S2056989016004837

data_2241616
_publ_section_title
;
 Crystal structures of
 bis[2-(pyridin-2-yl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]rhodium(III)
 complexes containing an acetonitrile or monodentate thyminate(1{-})
 ligand
;
_journal_coeditor_code           IS5448
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              543
_journal_page_last               547
_journal_paper_doi               10.1107/S2056989016004837
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Rh (C11 H8 N)2 (C5 H5 N2 O2) (C H4 O)], C H4 O, 0.5H2 O'
_chemical_formula_moiety         'C28 H25 N4 O3 Rh, C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C29 H30 N4 O4.5 Rh'
_chemical_formula_weight         609.48
_chemical_name_systematic
(<i>OC</i>-6-42)-Methanol(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ido-\k<i>N</i>^1^)bis[2-(pyridin-2-yl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]rhodium(III)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6964(7)
_cell_length_b                   15.5329(9)
_cell_length_c                   32.6325(15)
_cell_measurement_reflns_used    34894
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.12
_cell_volume                     5421.8(5)
_computing_cell_refinement
;
<i>RAPID AUTO</i> (Rigaku, 2006)
;
_computing_data_collection
;
<i>RAPID AUTO</i> (Rigaku, 2006)
;
_computing_data_reduction
;
<i>CrystalStructure</i> (Rigaku, 2010)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
SHELXS2013 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      192(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            47794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.141
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+5.8148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                5307
_reflns_number_total             6196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5448sup1.cif
_cod_data_source_block           2
_cod_database_code               2241616
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              51199
_shelx_res_checksum              87060
_shelxl_version_number           .2013
_cod_database_fobs_code 2241616