Coordinating Tectons: Bimetallic Complexes from Bipyridyl Terminated Group 8 Alkynyl Complexes
Koutsantonis, George A.; Low, Paul J.; Mackenzie, Campbell F. R.; Skelton, Brian W.; Yufit, Dmitry S.; Organometallics 33 (2014) 4911–; doi:10.1021/om500172r

data_4084213
_publ_section_title
;
 Coordinating Tectons: Bimetallic Complexes from Bipyridyl Terminated
 Group 8 Alkynyl Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4911
_journal_paper_doi               10.1021/om500172r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C15 H8 Cl N2 O3 Re'
_chemical_formula_sum            'C15 H8 Cl N2 O3 Re'
_chemical_formula_weight         485.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-09T20:26:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.597(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5244(2)
_cell_length_b                   10.0443(2)
_cell_length_c                   14.9307(2)
_cell_measurement_reflns_used    22459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.8896
_cell_measurement_theta_min      3.5011
_cell_volume                     1504.47(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0544090374
_diffrn_orient_matrix_UB_12      0.0449461998
_diffrn_orient_matrix_UB_13      -0.0130079858
_diffrn_orient_matrix_UB_21      0.043565627
_diffrn_orient_matrix_UB_22      0.0532824283
_diffrn_orient_matrix_UB_23      0.019824024
_diffrn_orient_matrix_UB_31      0.0114939768
_diffrn_orient_matrix_UB_32      0.0108098498
_diffrn_orient_matrix_UB_33      -0.0438281923
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63296
_diffrn_reflns_theta_full        40.5
_diffrn_reflns_theta_max         41.02
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    8.267
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
         CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         9747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                6791
_reflns_number_total             9747
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om500172r_si_001.cif
_cod_data_source_block           gk297
_cod_original_sg_symbol_Hall     -p_2yn
_cod_database_code               4084213