Unexpected Synthesis of an 8-Shaped Macrocycle Instead of an Interlocking-Ring System
Nicolas Belfrekh; Christiane Dietrich-Buchecker; Jean-Pierre Sauvage; Inorganic Chemistry 39 (2000) 5169–5172; doi:10.1021/ic991502k

data_4321524
_publ_section_title
;
 Unexpected Synthesis of an 8-Shaped Macrocycle Instead of an
 Interlocking-Ring System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5169
_journal_page_last               5172
_journal_paper_doi               10.1021/ic991502k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C61 H74 Cl2 F12 Fe N6 O12 P2'
_chemical_formula_sum            'C61 H74 Cl2 F12 Fe N6 O12 P2'
_chemical_formula_weight         1499.98
_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'
_cell_angle_alpha                79.386(3)
_cell_angle_beta                 84.937(3)
_cell_angle_gamma                72.513(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4620(6)
_cell_length_b                   16.7810(9)
_cell_length_c                   17.3060(5)
_cell_measurement_temperature    173
_cell_volume                     3390.7(3)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
 91 frames,180 sec/frame, delta phi = 2.0 deg. Each frame measured 2 times.
Detector to crystal distance 29 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26324
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.269
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     862
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.127
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                8148
_reflns_number_total             18278
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic991502k.cif
_cod_data_source_block           st289
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3390.7(4)
_cod_database_code               4321524