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_7005522
_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         'C42 H26 N8 O6 Re2'
_chemical_formula_sum            'C42 H26 N8 O6 Re2'
_chemical_formula_weight         1111.11
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.59
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.82300(10)
_cell_length_b                   10.48100(10)
_cell_length_c                   21.4330(2)
_cell_measurement_reflns_used    54174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     3844.91(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21160
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    6.351
_exptl_absorpt_correction_T_max  0.4596
_exptl_absorpt_correction_T_min  0.2654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.164
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0321P)^2^+1.8845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                6063
_reflns_number_total             6777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702810e.txt
_cod_data_source_block           3609
_cod_original_cell_volume        3844.94(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005522