<i>fac</i>-Aqua(2,2'-bipyrazine)tricarbonylrhenium(I) hexafluorophosphate dihydrate
Rillema, D. Paul; Kirgan, Robert A.; Smucker, Bradley; Curtis Moore; Acta Crystallographica Section E 63 (2007) m1404–m1405; doi:10.1107/S1600536807017734

data_2213389
_publ_section_title
;
 <i>fac</i>-Aqua(2,2'-bipyrazine)tricarbonylrhenium(I)
 hexafluorophosphate dihydrate
;
_journal_coeditor_code           HK2150
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1404
_journal_page_last               m1405
_journal_paper_doi               10.1107/S1600536807017734
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Re (C8 H6 N4) (C O)3 (H2 O)] P F6 , 2H2 O'
_chemical_formula_moiety         'C11 H8 N4 O4 Re + , F6 P - , 2 H2 O'
_chemical_formula_sum            'C11 H12 F6 N4 O6 P Re'
_chemical_formula_weight         627.42
_chemical_name_systematic
;<i>fac</i>-Aqua(bipyrazine)tricarbonylrhenium(I) hexafluorophosphate
 dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5869(6)
_cell_length_b                   13.1068(5)
_cell_length_c                   9.0349(4)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.02
_cell_measurement_theta_min      3.04
_cell_volume                     1845.78(13)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2006)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa-APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            49927
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    6.767
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0071P)^2^+4.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                1880
_reflns_number_total             1892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2150.cif
_cod_data_source_block           I
_cod_database_code               2213389
_cod_database_fobs_code          2213389