(2,2'-Bipyridyl)dicarbonylbis(triethoxyphosphine-κ<i>P</i>)rhenium(I) hexafluorophosphate
Blake, Alexander J.; George, Michael W.; Kuimova, Marina K.; Williams, Colleen A.; Wilson, Claire; Acta Crystallographica Section E 61 (2005) m2196–m2197; doi:10.1107/S1600536805030643

data_2207324
_publ_section_title
;
 (2,2'-Bipyridyl)dicarbonylbis(triethoxyphosphine-\k<i>P</i>)rhenium(I)
 hexafluorophosphate
;
_journal_coeditor_code           OM6264
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2196
_journal_page_last               m2197
_journal_paper_doi               10.1107/S1600536805030643
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Re (C10 H8 N2) (C6 H15 O3 P)2 (C O)2] P F6'
_chemical_formula_moiety         'C24 H38 N2 O8 P2 Re +, P F6 -'
_chemical_formula_sum            'C24 H38 F6 N2 O8 P3 Re'
_chemical_formula_weight         875.66
_chemical_name_systematic
;
(2,2'-Bipyridyl)dicarbonylbis(triethoxyphosphine-\kP)rhenium(I)
hexafluorophosphate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.821(6)
_cell_length_b                   14.136(3)
_cell_length_c                   15.571(3)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.35
_cell_volume                     6784(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'enCIFer (Version 1.1; Allen et al., 2004; PLATON)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42198
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.28
_refine_ls_abs_structure_details 'Flack (1983), 3084 Friedel pairs'
_refine_ls_abs_structure_Flack   0.265(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12592
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.027P)^2^+11.37P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                11418
_reflns_number_total             12592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6264.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207324
_cod_database_fobs_code          2207324