Synthesis of dinuclear complexes of rhenium(I) as potential metallomesogens
Guillevic, Marie-Andrée; Light, Mark E.; Coles, Simon J.; Gelbrich, Thomas; Hursthouse, Michael B.; Bruce, Duncan W.; Journal of the Chemical Society, Dalton Transactions  (2000) 1437–; doi:10.1039/a910273f

data_7009322
_publ_section_title
;
 Synthesis of dinuclear complexes of rhenium(I) as potential
 metallomesogens
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1437
_journal_paper_doi               10.1039/a910273f
_journal_year                    2000
_chemical_formula_sum            'C51 H50 N2 O12 Re2'
_chemical_formula_weight         1255.33
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           1
_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_date             1999-05-14T09:57:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.1341(13)
_cell_angle_beta                 86.9295(11)
_cell_angle_gamma                74.3192(13)
_cell_formula_units_Z            2
_cell_length_a                   9.1822(2)
_cell_length_b                   13.5268(2)
_cell_length_c                   21.4700(5)
_cell_measurement_reflns_used    na
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      na
_cell_measurement_theta_min      na
_cell_volume                     2469.05(9)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;

DENZO and COLLECT

;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35530
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_T_max  0.6368
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_type   'Empirical, SORTAV'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.370(16)
_refine_ls_extinction_coef       yes
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         16870
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.535
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          2.486
_refine_ls_shift/su_mean         0.136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                15479
_reflns_number_total             16870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910273f.txt
_cod_data_source_block           s92
_cod_database_code               7009322