Crystal structure of tricarbonyltris(pyridine-κ<i>N</i>)rhenium(I) tetrafluoridoborate
Ikotun, Adebomi A.; Coogan, Micheal P.; Owoseni, Abimbola A.; Bhuvanesh, Nattamai; Egharevba, Gabriel O.; Acta Crystallographica Section E 71 (2015) m106–m107; doi:10.1107/S2056989015006180

data_2240579
_publ_section_title
;
 Crystal structure of tricarbonyltris(pyridine-\k<i>N</i>)rhenium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           SU5093
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m106
_journal_page_last               m107
_journal_paper_doi               10.1107/S2056989015006180
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Re (C6 H5 N)3 (C O)3] B F4'
_chemical_formula_moiety         'C18 H15 N3 O3 Re +, B F4 -'
_chemical_formula_sum            'C18 H15 B F4 N3 O3 Re'
_chemical_formula_weight         594.34
_chemical_name_systematic
;
Tricarbonyltris(pyridine-\k<i>N</i>)rhenium(I)
tetrafluoridoborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.317(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1272(12)
_cell_length_b                   18.718(3)
_cell_length_c                   13.046(2)
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      62.36
_cell_measurement_theta_min      4.15
_cell_volume                     1968.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 and <i>FRAMBO</i> (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39315
_diffrn_reflns_theta_full        59.97
_diffrn_reflns_theta_max         59.97
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.658
_exptl_absorpt_correction_T_max  0.7859
_exptl_absorpt_correction_T_min  0.4308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+6.6179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                2589
_reflns_number_total             2891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5093sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240579
_cod_database_fobs_code          2240579