<i>trans</i>-Tetrakis(4-methylpyridine-κ<i>N</i>)dioxidorhenium(V) hexafluoridophosphate
Kawasaki, Takeshi; Canlier, Ali; Chowdhury, Shubhamoy; Ikeda, Yasuhisa; Acta Crystallographica Section E 66 (2010) m857–m858; doi:10.1107/S160053681002458X

data_2226753
_publ_section_title
;
 <i>trans</i>-Tetrakis(4-methylpyridine-\k<i>N</i>)dioxidorhenium(V)
 hexafluoridophosphate
;
_journal_coeditor_code           ZQ2045
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m857
_journal_page_last               m858
_journal_paper_doi               10.1107/S160053681002458X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Re O2 (C6 H7 N)4] P F6'
_chemical_formula_moiety         'C24 H28 N4 O2 Re +, F6 P -'
_chemical_formula_sum            'C24 H28 F6 N4 O2 P Re'
_chemical_formula_weight         735.68
_chemical_name_systematic
;
<i>trans</i>-Tetrakis(4-methylpyridine-\k<i>N</i>)dioxidorhenium(V)
hexafluoridophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.5810(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4914(4)
_cell_length_b                   19.5359(8)
_cell_length_c                   14.0923(5)
_cell_measurement_reflns_used    13289
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2721.31(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2007)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12743
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0157P)^2^+6.0203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                2556
_reflns_number_total             3113
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            zq2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226753
_cod_database_fobs_code          2226753