Ringing the changes in Feiii/Ybiii cyclic coordination clusters
Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.; Chemical Science 4 (2013) 4354–; doi:10.1039/c3sc52041b

data_1514614
_publ_section_title
;
 Ringing the changes in Feiii/Ybiii cyclic coordination clusters
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4354
_journal_paper_doi               10.1039/c3sc52041b
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety
'C56 H100 Fe4 N6 O24 S2 Yb2, (C2 H3 N), 3(C H4 O)'
_chemical_formula_sum            'C61 H115 Fe4 N7 O27 S2 Yb2'
_chemical_formula_weight         2012.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.820(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.449(2)
_cell_length_b                   24.951(4)
_cell_length_c                   23.760(4)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.19
_cell_measurement_theta_min      2.52
_cell_volume                     8384(2)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30732
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         3.393
_refine_diff_density_min         -2.947
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11932
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0974
_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^)+(0.1374P)^2^+55.8240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.2858
_reflns_number_gt                9576
_reflns_number_total             11932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52041b.txt
_cod_data_source_block           ambf11ybs
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1514614