(2,2'-Bipyridine-κ^2^<i>N,N</i>')tricarbonyl(acetonitrile-κ<i>N</i>)rhenium(I) hexafluoroantimonate dichloromethane hemisolvate
Chen, Yandan; Zhang, Liyi; Chen, Zhongning; Acta Crystallographica Section E 59 (2003) m429–m430; doi:10.1107/S160053680301095X

data_2202835
_publ_section_title
;(2,2'-Bipyridine-\k^2^<i>N,N</i>')tricarbonyl(acetonitrile-\k<i>N</i>)rhenium(I)
 hexafluoroantimonate dichloromethane hemisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m429
_journal_page_last               m430
_journal_paper_doi               10.1107/S160053680301095X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Re (C2 H3 N) (C10 H8 N2)2 (C O)3] [Sb F6], 0.5CH2 Cl2'
_chemical_formula_moiety         'Re C15 H11 N3 O3 1+, Sb F6 1-, 0.5C H2 Cl2'
_chemical_formula_sum            'C15.5 H12 Cl F6 N3 O3 Re Sb'
_chemical_formula_weight         745.68
_chemical_name_common            'Re C15.5 H12 N3 O3 Sb F6 Cl'
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^N,N')tricarbonyl(acetonitrile-\kN)rhenium(I)
hexafluoroantimonate dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.5100(10)
_cell_angle_beta                 79.3590(10)
_cell_angle_gamma                73.1670(10)
_cell_formula_units_Z            4
_cell_length_a                   8.4548(4)
_cell_length_b                   12.4176(5)
_cell_length_c                   22.6477(9)
_cell_measurement_reflns_used    6027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      .91
_cell_volume                     2236.66(17)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11706
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.805
_exptl_absorpt_correction_T_max  .149
_exptl_absorpt_correction_T_min  .057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          .62
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .28
_refine_diff_density_max         1.256
_refine_diff_density_min         -2.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0667P)^2^+20.7333P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                6151
_reflns_number_total             7840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_original_cell_volume        2236.66(16)
_cod_database_code               2202835
_cod_database_fobs_code          2202835