2,2'-Bipyridine(octacarbonyl)dirhenium(<i>Re</i>‒<i>Re</i>)
Blake, Alexander J.; George, Michael W.; Little, Emma L.; Turner, James J.; Acta Crystallographica Section E 57 (2001) m378–m379; doi:10.1107/S1600536801011278

data_2200429
_publ_section_title
;
 2,2'-Bipyridine(octacarbonyl)dirhenium(<i>Re</i>--<i>Re</i>)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m378
_journal_page_last               m379
_journal_paper_doi               10.1107/S1600536801011278
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C18 H8 N2 O8 Re2'
_chemical_formula_sum            'C18 H8 N2 O8 Re2'
_chemical_formula_weight         752.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.55(5)
_cell_angle_beta                 73.07(4)
_cell_angle_gamma                85.40(5)
_cell_formula_units_Z            4
_cell_length_a                   10.155(5)
_cell_length_b                   13.586(5)
_cell_length_c                   14.972(8)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     1948.1(17)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL-97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/\q
_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  .0
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6852
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        'random variation +-3.2'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.465
_exptl_absorpt_correction_T_max  .310
_exptl_absorpt_correction_T_min  .049
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .094
_refine_diff_density_max         2.74
_refine_diff_density_min         -2.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .03
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.082P)^2^+20.60P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                5903
_reflns_number_total             6852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6096.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1948.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2200429
_cod_database_fobs_code          2200429