Crystal structure of <i>fac</i>-tricarbonyl(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)(triphenylarsane-κ<i>As</i>)rhenium(I)
Triantis, Charalampos; Shegani, Antonio; Kiritsis, Christos; Raptopoulou, Catherine P.; Psycharis, Vassilis; Pelecanou, Maria; Pirmettis, Ioannis; Papadopoulos, Minas; Acta Crystallographica Section E 72 (2016) 114–116; doi:10.1107/S2056989015024640

data_2241455
_publ_section_title
;
 Crystal structure of
 <i>fac</i>-tricarbonyl(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)(triphenylarsane-\k<i>As</i>)rhenium(I)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              114
_journal_page_last               116
_journal_paper_doi               10.1107/S2056989015024640
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Re (C10 H6 N O2) (C18 H15 As) (C O)3]'
_chemical_formula_moiety         'C31 H21 As N O5 Re'
_chemical_formula_sum            'C31 H21 As N O5 Re'
_chemical_formula_weight         748.61
_chemical_name_systematic
<i>fac</i>-Tricarbonyl(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)(triphenylarsane-\k<i>As</i>)rhenium(I)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1637(3)
_cell_length_b                   10.3463(2)
_cell_length_c                   14.5322(3)
_cell_measurement_reflns_used    17073
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.87
_cell_measurement_theta_min      6.56
_cell_volume                     2730.99(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16386
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.456
_diffrn_reflns_theta_min         7.168
_exptl_absorpt_coefficient_mu    10.397
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear</i>; Rigaku, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepided
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.498
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2096 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0343P)^2^+0.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                4655
_reflns_number_total             4768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5246sup1.cif
_cod_data_source_block           I
_cod_database_code               2241455
_shelx_hkl_checksum              79041
_shelx_res_checksum              62871
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241455