Rigidity-modulated conformation control: a strategy for incorporating flexible building motifs into metallacycles
Sathiyendiran, Malaichamy; Chang, Che-Hao; Chuang, Chuan-Hung; Luo, Tzuoo-Tsair; Wen, Yuh-Sheng; Lu, Kuang-Lieh; Dalton Transactions  (2007) 1872–; doi:10.1039/b702810e

data_7005523
_publ_section_title
;
 Rigidity-modulated conformation control: a strategy for incorporating
 flexible building motifs into metallacycles
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              1872
_journal_paper_doi               10.1039/b702810e
_journal_year                    2007
_chemical_formula_moiety         'C53 H34 N4 O10 Re2'
_chemical_formula_sum            'C53 H34 N4 O10 Re2'
_chemical_formula_weight         1259.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                73.052(9)
_cell_angle_beta                 91.069(8)
_cell_angle_gamma                119.326(11)
_cell_formula_units_Z            2
_cell_length_a                   13.3125(15)
_cell_length_b                   13.6261(18)
_cell_length_c                   15.5143(13)
_cell_measurement_temperature    298(2)
_cell_volume                     2320.9(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8543
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    5.277
_exptl_absorpt_correction_T_max  0.4184
_exptl_absorpt_correction_T_min  0.2267
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4914
_reflns_number_total             8153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702810e.txt
_cod_data_source_block           i6014
_cod_original_cell_volume        2320.9(4)
_cod_database_code               7005523