Crystal structure of <i>fac</i>-tri-carbonyl-chlorido-bis-(4-hy-droxy-pyridine)-rhenium(I)-pyridin-4(1<i>H</i>)-one (1/1).
Argibay-Otero, Saray; Carballo, Rosa; Vázquez-López, Ezequiel M; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1551–1554; doi:10.1107/S2056989017013512

data_2311441
_publ_section_title
;
 Crystal structure of
 <i>fac</i>-tri-carbonyl-chlorido-bis-(4-hy-droxy-pyridine)-rhenium(I)-pyridin-4(1<i>H</i>)-one
 (1/1).
;
_journal_coeditor_code           ZL2716
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1551
_journal_page_last               1554
_journal_paper_doi               10.1107/S2056989017013512
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Re Cl (C5 H5 N1 O1)2 (C O)3], C5 H5 N O'
_chemical_formula_moiety         'C13 H10 N2 O5 Cl Re, C5 H5 N O'
_chemical_formula_sum            'C18 H15 Cl N3 O6 Re'
_chemical_formula_weight         590.98
_chemical_melting_point          145
_chemical_name_systematic
;
<i>fac</i>-Tricarbonylchloridobis(4-hydroxypyridine)rhenium(I)--\
pyridin-4(1<i>H</i>)-one (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                66.694(4)
_cell_angle_beta                 78.757(4)
_cell_angle_gamma                81.374(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5235(13)
_cell_length_b                   11.717(2)
_cell_length_c                   13.644(2)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      3.29
_cell_volume                     1079.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28225
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.582
_diffrn_reflns_theta_min         2.769
_exptl_absorpt_coefficient_mu    5.787
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.3524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.034
_refine_ls_extinction_coef       0.0119(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0178P)^2^+5.8451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4312
_reflns_number_total             4476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2716sup1.cif
_cod_data_source_block           I
_cod_database_code               2311441
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.785
_shelx_hkl_checksum              91905
_shelx_res_checksum              46961
_shelxl_version_number           .2013