Polymer imprinting with iron-oxo-hydroxo clusters: [Fe6O2(OH)2(O2CC(Cl)=CH2)12(H2O)2], [Fe6O2(OH)2(O2C-Ph-(CH)=CH2)12(H2O)2] and [{Fe(O2CC(Cl)=CH2)(OMe)2}10].
Harben, Spencer M.; Mosselmans, J Frederick W; Ryan, Áine T; Whitwood, Adrian C.; Walton, Paul H.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 208–218; doi:10.1039/c1dt11614b

data_7017890
_publ_section_title
;
 Polymer imprinting with iron-oxo-hydroxo clusters:
 [Fe6O2(OH)2(O2CC(Cl)=CH2)12(H2O)2], [Fe6O2(OH)2(O2C-Ph-(CH)=CH2)12(H2O)2]
 and [{Fe(O2CC(Cl)=CH2)(OMe)2}10].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              208
_journal_page_last               218
_journal_paper_doi               10.1039/c1dt11614b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H30 Cl12 Fe6 O30'
_chemical_formula_sum            'C36 H30 Cl12 Fe6 O30'
_chemical_formula_weight         1703.10
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2011-10-17
_audit_creation_method
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                77.82(4)
_cell_angle_beta                 82.86(4)
_cell_angle_gamma                66.76(3)
_cell_formula_units_Z            2
_cell_length_a                   13.612(4)
_cell_length_b                   14.985(7)
_cell_length_c                   20.236(12)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      5.62
_cell_measurement_theta_min      4.41
_cell_volume                     3703(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.3845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8323
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North,Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         2.392
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.2956
_refine_ls_R_factor_gt           0.1218
_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^)+(0.1903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3014
_refine_ls_wR_factor_ref         0.3588
_reflns_number_gt                2233
_reflns_number_total             8323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11614b.txt
_cod_data_source_block           fe6-srnew
_cod_database_code               7017890