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_1514612
_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         '(C79 H102 Fe4 N4 O29 Yb2), 3(C2 H3 N)'
_chemical_formula_sum            'C85 H111 Fe4 N7 O29 Yb2'
_chemical_formula_weight         2264.29
_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
_cell_angle_alpha                84.231(5)
_cell_angle_beta                 70.788(5)
_cell_angle_gamma                83.144(5)
_cell_formula_units_Z            2
_cell_length_a                   14.2113(9)
_cell_length_b                   18.5580(13)
_cell_length_c                   19.2000(12)
_cell_measurement_reflns_used    56190
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.52
_cell_volume                     4737.3(6)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_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 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76472
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.142
_refine_diff_density_min         -4.213
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         21770
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1079P)^2^+9.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                15906
_reflns_number_total             21770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52041b.txt
_cod_data_source_block           amb1ybs
_cod_original_cell_volume        4737.3(5)
_cod_database_code               1514612