Developing a "Highway Code" To Steer the Structural and Electronic Properties of Fe(III)/Dy(III) Coordination Clusters.
Chen, Sihuai; Mereacre, Valeriu; Prodius, Denis; Kostakis, George E.; Powell, Annie K.; Inorganic chemistry 54 (2015) 3218–3227; doi:10.1021/ic502809y

data_4342650
_publ_section_title
;
 Developing a &quot;Highway Code&quot; To Steer the Structural and
 Electronic Properties of Fe(III)/Dy(III) Coordination Clusters.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3218
_journal_page_last               3227
_journal_paper_doi               10.1021/ic502809y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C120 H135 Dy4 Fe4 N3 O33, C2 H3 N'
_chemical_formula_sum            'C122 H138 Dy4 Fe4 N4 O33'
_chemical_formula_weight         3061.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.331(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1438(6)
_cell_length_b                   21.3375(5)
_cell_length_c                   36.2966(14)
_cell_measurement_temperature    298
_cell_volume                     12502.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59219
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.874
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_T_max  0.5989
_exptl_absorpt_correction_T_min  0.4811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1421
_refine_ls_number_reflns         21451
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17052
_reflns_number_total             21451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502809y_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4342647--4342650.cif.'
_cod_database_code               4342650
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.478
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12F,H12G,H12H} of C124, {H12I,H12J,H12K} of C122, {H56D,
  H56E,H56F} of C56B, {H56A,H56B,H56C} of C56A, All C(H,H) groups
 At 1.5 times of:
  {H8A,H8B,H8C} of C8, {H11C,H11D,H11E} of C112, {H12C,H12D,H12E} of C120,
  {H10C,H10D,H10E} of C104, {H96A,H96B,H96C} of C96, {H88A,H88B,H88C} of C88,
  {H80A,H80B,H80C} of C80, {H72A,H72B,H72C} of C72, {H64A,H64B,H64C} of C64,
  {H24A,H24B,H24C} of C24, {H48A,H48B,H48C} of C48, {H40A,H40B,H40C} of C40,
  {H32A,H32B,H32C} of C32, {H16A,H16B,H16C} of C16
2. Restrained distances
 N4-C121 = N5-C123
 1.11 with sigma of 0.02
 C121-C122 = C123-C124
 1.43 with sigma of 0.02
 C52A-C56A = C52B-C56B
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C56A) = Uiso(C56B)
Uanis(C111) = Uanis(C110) = Uanis(C109) = Uanis(C108) = Uanis(C112) =
Uanis(C107) = Uanis(C106)
4. Others
 Fixed Sof: C50A(0.5) C51A(0.5) H51A(0.5) C52A(0.5) C53A(0.5) H53A(0.5)
 C54A(0.5) H54A(0.5) C55A(0.5) H55A(0.5) C50B(0.5) C51B(0.5) H51B(0.5)
 C52B(0.5) C53B(0.5) H53B(0.5) C54B(0.5) H54B(0.5) C55B(0.5) H55B(0.5)
 C56A(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C56B(0.5) H56D(0.5) H56E(0.5)
 H56F(0.5) N5(0.5) C123(0.5) C124(0.5) H12F(0.5) H12G(0.5) H12H(0.5) N4(0.5)
 C121(0.5) C122(0.5) H12I(0.5) H12J(0.5) H12K(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C56A(H56A,H56B,H56C),
 C56B(H56D,H56E,H56F), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C80(H80A,H80B,
 H80C), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C104(H10C,H10D,H10E),
 C112(H11C,H11D,H11E), C120(H12C,H12D,H12E), C124(H12F,H12G,H12H), C122(H12I,
 H12J,H12K)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C30(H30), C31(H31), C35(H35), C37(H37), C38(H38),
 C39(H39), C43(H43), C45(H45), C46(H46), C47(H47), C51A(H51A), C53A(H53A),
 C54A(H54A), C55A(H55A), C51B(H51B), C53B(H53B), C54B(H54B), C55B(H55B),
 C59(H59), C61(H61), C62(H62), C63(H63), C67(H67), C69(H69), C70(H70), C71(H71),
  C75(H75), C77(H77), C78(H78), C79(H79), C83(H83), C85(H85), C86(H86),
 C87(H87), C91(H91), C93(H93), C94(H94), C95(H95), C99(H99), C101(H101),
 C102(H102), C103(H103), C110(H110), C109(H109), C107(H107), C111(H111),
 C115(H115), C117(H117), C118(H118), C119(H119)
5.d Fitted hexagon refined as free rotating group:
 C50A(C51A,C52A,C53A,C54A,C55A), C50B(C51B,C52B,C53B,C54B,C55B), C110(C109,
 C108,C107,C106,C111)
;
_shelx_res_checksum              59726
_shelx_hkl_checksum              60244
_olex2_submission_special_instructions 'No special instructions were received'