Heptacarbonyl-1κ^3^<i>C</i>,2κ^4^<i>C</i>-(4-phenylpyridine-1κ<i>N</i>)di-μ-phenyltellurido-1:2κ^4^<i>Te</i>:<i>Te</i>-dirhenium(I)
Vanitha, A.; Muthukumaran, J.; Krishna, R.; Manimaran, Bala; Acta Crystallographica Section E 66 (2010) m518–m519; doi:10.1107/S1600536810012389

data_2225916
_publ_section_title
;
 Heptacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>-(4-phenylpyridine-1\k<i>N</i>)di-\m-phenyltellurido-1:2\k^4^<i>Te</i>:<i>Te</i>-dirhenium(I)
;
_journal_coeditor_code           LH5009
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m518
_journal_page_last               m519
_journal_paper_doi               10.1107/S1600536810012389
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Re2 (C6 H5 Te)2 (C11 H9 N) (C O)7]'
_chemical_formula_moiety         'C30 H19 N O7 Re2 Te2'
_chemical_formula_sum            'C30 H19 N O7 Re2 Te2'
_chemical_formula_weight         1133.06
_chemical_name_systematic
;
Heptacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>-(4-phenylpyridine-1\k<i>N</i>)di-
\m-phenyltellurido-1:2\k^4^<i>Te</i>:<i>Te</i>-dirhenium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.927(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.549(2)
_cell_length_b                   12.3624(12)
_cell_length_c                   13.7768(11)
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      3.0
_cell_volume                     3155.0(5)
_computing_cell_refinement       'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_molecular_graphics
'<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.525
_exptl_absorpt_correction_T_max  0.3292
_exptl_absorpt_correction_T_min  0.2180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis Pro</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.254
_refine_diff_density_min         -3.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4237
_reflns_number_total             5553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225916
_cod_database_fobs_code          2225916