Anion binding by calix[4]arene ferrocene ureas
Evans, Andrew J.; Matthews, Susan E.; Cowley, Andrew R.; Beer, Paul D.; Dalton Transactions  (2003) 4644–; doi:10.1039/b309288g

data_7013505
_publ_section_title
;
 Anion binding by calix[4]arene ferrocene ureas
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4644
_journal_paper_doi               10.1039/b309288g
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C90 H98 Cl9 Fe4 N4 O11 '
_chemical_formula_sum            'C90 H98 Cl9 Fe4 N4 O11'
_chemical_formula_weight         1954.26
_chemical_melting_point          ?
_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_date             01-28-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                70.9519(4)
_cell_angle_beta                 82.2956(4)
_cell_angle_gamma                68.8153(4)
_cell_formula_units_Z            2
_cell_length_a                   14.1072(1)
_cell_length_b                   17.4974(1)
_cell_length_c                   20.8413(2)
_cell_measurement_reflns_used    85895
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4533.38(6)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85895
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         5.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             2027.099
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0504
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         13754
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.009017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
5.44     2.95     4.43     1.38
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0704
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                13754
_reflns_number_total             20463
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b309288g.txt
_cod_data_source_block           Receptor_7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4533.4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C90 H98 Cl9 Fe4 N4 O11 '
_cod_database_code               7013505