Fluxionality and lability in rhenium 4'-hydroxyterpyridine complexes: evidence for an associative mechanism and correlated fluxionality and lability.
Fernández-Moreira, Vanesa; Thorp-Greenwood, Flora L; Arthur, Richard J.; Kariuki, Benson M.; Jenkins, Robert L.; Coogan, Michael P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7493–7503; doi:10.1039/c0dt00022a

data_7025844
_publ_section_title
;
 Fluxionality and lability in rhenium 4'-hydroxyterpyridine complexes:
 evidence for an associative mechanism and correlated fluxionality and
 lability.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7493
_journal_page_last               7503
_journal_paper_doi               10.1039/c0dt00022a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C19 H12 Br N2 O4 Re'
_chemical_formula_sum            'C19 H12 Br N2 O4 Re'
_chemical_formula_weight         598.42
_chemical_name_common
;
Re hydroxy bipy Ph
;
_chemical_name_systematic
;
Re hydroxy bipy Ph
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7559(2)
_cell_length_b                   30.9785(9)
_cell_length_c                   10.5040(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2104.85(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8054
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    7.696
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.759
_refine_diff_density_min         -5.174
_refine_diff_density_rms         0.417
_refine_ls_extinction_coef       0.0071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1424P)^2^+3.9035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                4015
_reflns_number_total             4649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00022a.txt
_cod_data_source_block           C19H12BrN2O4Re
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7025844