Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks,
Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann; Inorganic Chemistry 43 (2004) 4372–4382; doi:10.1021/ic049799w

data_4311267
_publ_contact_author             'Dr. Frank Hampel'
_publ_contact_author_email       hampel@organik.uni-erlangen.de
_publ_section_title
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 Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns,
 Compartments, and 3D-Networks,
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic049799w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural     'Fe6L6Cl6 * 0.75 CHCl3'
_chemical_formula_sum            'C48.75 H102.75 Cl8.25 Fe6 N6 O12'
_chemical_formula_weight         1592.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.919(2)
_cell_length_b                   21.919(2)
_cell_length_c                   12.603(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      10.85
_cell_measurement_theta_min      5.18
_cell_volume                     5243.8(11)
_computing_cell_refinement
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_collection
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_reduction
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_molecular_graphics
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_publication_material
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_refinement
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_solution
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3396
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        2.50
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2489
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    'refxyz except solvate H atom noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         -0.087
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+11.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1461
_refine_ls_wR_factor_obs         0.1275
_reflns_number_observed          1924
_reflns_number_total             2741
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_01.cif
_cod_data_source_block           rs9902
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+11.0281P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+11.0281P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4311267