A triple-stranded helicate and mesocate from the same metal and ligand.
Zhang, Zhan; Dolphin, David; Chemical communications (Cambridge, England)  (2009) 6931–6933; doi:10.1039/b913231g

data_7105037
_publ_section_title
;
 A triple-stranded helicate and mesocate from the same metal and
 ligand.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6931
_journal_page_last               6933
_journal_paper_doi               10.1039/b913231g
_journal_year                    2009
_chemical_formula_sum            'C84 H96.5 Cl6.5 Fe2 N12'
_chemical_formula_weight         1616.36
_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
_audit_update_record
;
2009-09-03 # Formatted by publCIF
;
_cell_angle_alpha                88.243(4)
_cell_angle_beta                 72.590(4)
_cell_angle_gamma                80.864(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3137(10)
_cell_length_b                   17.3134(14)
_cell_length_c                   18.8476(15)
_cell_measurement_reflns_used    8674
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.36
_cell_volume                     4092.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81561
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         19584
_refine_ls_number_restraints     1400
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          1.920
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+6.3652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                14380
_reflns_number_total             19584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913231g.txt
_cod_data_source_block           FeHex
_cod_original_formula_sum        'C84 H96.50 Cl6.50 Fe2 N12'
_cod_database_code               7105037