Acetonitriletricarbonyl(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline)rhenium(I) hexafluorophosphate
Sun, Shih-Sheng; Zavalij, Peter Y.; Lees, Alistair J.; Acta Crystallographica Section E 57 (2001) m119–m121; doi:10.1107/S1600536801003440

data_2200160
_publ_section_title
;Acetonitriletricarbonyl(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline)rhenium(I)
 hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m119
_journal_page_last               m121
_journal_paper_doi               10.1107/S1600536801003440
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re (C26 H20 N2) (C2 H3 N) (C O)3] (P F6)'
_chemical_formula_moiety         'C31 H23 N3 O3 Re 1+, F6 P1 1-'
_chemical_formula_structural     '[((C6H5)2(CH3)2(C12H4N2))Re(CO)3(CH3CN)](PF6)'
_chemical_formula_sum            'C31 H23 F6 N3 O3 P Re'
_chemical_formula_weight         816.7
_chemical_name_systematic
;
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
tricarbonyl acetonitrile rhenium hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2648(5)
_cell_length_b                   23.4667(11)
_cell_length_c                   13.2040(6)
_cell_measurement_reflns_used    7718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.646
_cell_measurement_theta_min      4.440
_cell_volume                     3088.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'CCD Smart Apex'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0469
_diffrn_reflns_av_sigmaI/netI    .0577
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26336
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        .04
_exptl_absorpt_coefficient_mu    4.060
_exptl_absorpt_correction_T_max  .59
_exptl_absorpt_correction_T_min  .46
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.028
_refine_diff_density_min         -.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .933
_refine_ls_R_factor_all          .0745
_refine_ls_R_factor_gt           .0419
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0998
_reflns_number_gt                6049
_reflns_number_total             9420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv6006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200160
_cod_database_fobs_code          2200160