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_2241615
_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 Cl (C11 H8 N)2 (C2 H3 N)]'
_chemical_formula_moiety         'C24 H19 Cl N3 Rh'
_chemical_formula_sum            'C24 H19 Cl N3 Rh'
_chemical_formula_weight         487.78
_chemical_name_systematic
(<i>OC</i>-6-42)-Acetonitrilechloridobis[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                   16.5415(9)
_cell_length_b                   14.6600(11)
_cell_length_c                   17.0026(12)
_cell_measurement_reflns_used    31949
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.02
_cell_volume                     4123.1(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
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>Il Milione</i> (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0415
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38163
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.8292
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0309P)^2^+1.6125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                4327
_reflns_number_total             4709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5448sup1.cif
_cod_data_source_block           1
_cod_database_code               2241615
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              84088
_shelx_res_checksum              82395
_shelxl_version_number           .2013
_cod_database_fobs_code 2241615