4-Ethynylpyridine as bridging moiety in mixed Ru/Re complexes
Fritz E. Kühn; Jing-Lin Zuo; Fabrizia Fabrizi de Biani; Ana M. Santos; Yanmei Zhang; Jin Zhao; Angela Sandulache; Eberhardt Herdtweck; New J. Chem. 28 (2004) 43–51; doi:10.1039/b307919h

data_7050165
_publ_section_title
;
 4-Ethynylpyridine as bridging moiety in mixed Ru/Re complexes
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              43
_journal_page_last               51
_journal_paper_doi               10.1039/b307919h
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C80 H77 N3 O3 P4 Re Ru, C F3 O3 S'
_chemical_formula_sum            'C81 H77 F3 N3 O6 P4 Re Ru S'
_chemical_formula_weight         1688.69
_chemical_name_common
'Dichlorobis(triphenylphosphine oxide)zinc(ii)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.3274(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3530(1)
_cell_length_b                   17.5779(1)
_cell_length_c                   17.4987(2)
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.65
_cell_volume                     4052.95(6)
_computing_cell_refinement       'DENZO (Nonius, 2000b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2000a)'
_computing_data_reduction        'DENZO (Nonius, 2000b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74606
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(applied during the scaling procedure; Nonius, 2000b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.696
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.515(4)
_refine_ls_extinction_expression ' ? '
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+3.5934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                13234
_reflns_number_total             14055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b307919h.txt
_cod_data_source_block           ZUOC-4104-173
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      'P n'
_cod_database_code               7050165