Crystal structure of <i>fac</i>-tricarbonyl(cyclohexyl isocyanide-κ<i>C</i>)(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)rhenium(I)
Triantis, Charalampos; Shegani, Antonio; Kiritsis, Christos; Raptopoulou, Catherine; Psycharis, Vassilis; Pelecanou, Maria; Pirmettis, Ioannis; Papadopoulos, Minas; Acta Crystallographica Section E 72 (2016) 358–362; doi:10.1107/S2056989016002206

data_2241556
_publ_section_title
;
 Crystal structure of <i>fac</i>-tricarbonyl(cyclohexyl
 isocyanide-\k<i>C</i>)(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)rhenium(I)
;
_journal_coeditor_code           WM5257
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              358
_journal_page_last               362
_journal_paper_doi               10.1107/S2056989016002206
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Re (C10 H6 N O2) (C7 H11 N) (C O)3]'
_chemical_formula_moiety         'C20 H17 N2 O5 Re'
_chemical_formula_sum            'C20 H17 N2 O5 Re'
_chemical_formula_weight         551.55
_chemical_name_systematic
;
<i>fac</i>-Tricarbonyl(cyclohexyl
isocyanide-\k<i>C</i>)(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)rhenium(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 105.5720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.15290(10)
_cell_length_b                   29.5703(5)
_cell_length_c                   9.6309(2)
_cell_measurement_reflns_used    17036
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      71.86
_cell_measurement_theta_min      6.55
_cell_volume                     1962.29(6)
_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
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.982
_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  0.0687
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21436
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.967
_diffrn_reflns_theta_min         6.552
_exptl_absorpt_coefficient_mu    12.409
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear</i>; Rigaku 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0314P)^2^+5.6979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2723
_reflns_number_total             3283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5257sup1.cif
_cod_data_source_block           I
_cod_database_code               2241556
_shelx_hkl_checksum              97520
_shelx_res_checksum              57528
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241556