<i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-κ<i>N</i>]tricarbonyl(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')rhenium(I) hexafluoridophosphate acetonitrile monosolvate
Guilardi, Silvana; Patrocinio, Antonio Otavio Toledo; de Sousa, Sinval Fernandes; Ellena, Javier; Acta Crystallographica Section E 70 (2014) m278–m279; doi:10.1107/S1600536814014135

data_2239668
_publ_section_title
;
 <i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-\k<i>N</i>]tricarbonyl(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')rhenium(I)
 hexafluoridophosphate acetonitrile monosolvate
;
_journal_coeditor_code           CV5465
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m278
_journal_page_last               m279
_journal_paper_doi               10.1107/S1600536814014135
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Re (C12 H8 N2) (C12 H12 N2) (C O)3] P F6, C2 H3 N'
_chemical_formula_moiety         'C27 H20 N4 O3 Re +, P F6 -, C2 H3 N'
_chemical_formula_sum            'C29 H23 F6 N5 O3 P Re'
_chemical_formula_weight         820.69
_chemical_name_systematic
;<i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-\k<i>N</i>]tricarbonyl(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')rhenium(I)
hexafluoridophosphate acetonitrile monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.8790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5992(2)
_cell_length_b                   16.1201(3)
_cell_length_c                   17.3449(2)
_cell_measurement_reflns_used    20552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     2910.29(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 2004)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35034
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.6
_diffrn_reflns_theta_max         26.6
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.3863
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.394
_refine_diff_density_min         -2.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+8.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                5415
_reflns_number_total             6066
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5465sup1.cf
_cod_data_source_block           I
_cod_database_code               2239668
_cod_database_fobs_code          2239668