Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
Botezat, Olga; van Leusen, Jan; Kravtsov, Victor Ch; Kögerler, Paul; Baca, Svetlana G.; Inorganic chemistry 56 (2017) 1814–1822; doi:10.1021/acs.inorgchem.6b02100

data_4345357
_publ_section_title
;
 Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino
 Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1814
_journal_page_last               1822
_journal_paper_doi               10.1021/acs.inorgchem.6b02100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C194 H413 Fe18 Gd6 N43 O106'
_chemical_formula_weight         6993.45
_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   mixed
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_cell_angle_beta                 81.559(4)
_cell_angle_gamma                77.193(4)
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_cell_length_b                   23.102(3)
_cell_length_c                   24.516(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.30
_cell_measurement_theta_min      2.29
_cell_volume                     8310.9(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_av_unetI/netI     0.1860
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.706
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             3578
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7451
_exptl_transmission_factor_min   0.6303
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1766
_refine_ls_number_reflns         23844
_refine_ls_number_restraints     531
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11477
_reflns_number_total             23844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02100_si_012.cif
_cod_data_source_block           O401
_cod_original_cell_volume        8311.0(16)
_cod_database_code               4345357
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              82655
_shelx_hkl_checksum              60561