Trigonal bipyramidal 5d-4f molecules with SMM behavior
Mohamed R. Saber; Kim R. Dunbar; Chem.Commun. 50 (2014) 2177–; doi:10.1039/c3cc49124b

data_7111998
_publ_section_title
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 Trigonal bipyramidal 5d-4f molecules with SMM behavior
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_journal_name_full               Chem.Commun.
_journal_page_first              2177
_journal_paper_doi               10.1039/c3cc49124b
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         C88H78N15O27P6Re2Tb3,2C8H20N),4(C2H3N)
_chemical_formula_sum            'C112 H130 N21 O27 P6 Re2 Tb3'
_chemical_formula_weight         3237.35
_chemical_melting_point          300
_chemical_name_common            2
_chemical_name_systematic        (Et4N)2[(triphosRe(CN)3)2(Tb(NO3)3)3]?4CH3CN
_chemical_properties_physical    air-sensitive
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.149(7)
_cell_length_b                   13.737(3)
_cell_length_c                   26.215(5)
_cell_measurement_temperature    110(2)
_cell_volume                     12639(5)
_computing_cell_refinement       'SAINT v7.60A (Bruker 2008)'
_computing_data_collection       'APEXII (Bruker 2008)'
_computing_data_reduction        'SAINT v7.60A, XPREP v2008/2 (Bruker 2008)'
_computing_molecular_graphics    'Diamond (Pennington, 2013)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67419
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  0.6639
_exptl_absorpt_correction_T_min  0.4566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS Scale, SADABS (Bruker 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6400
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.793
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13403
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0504
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+212.6166*P+(0.0634P)^2^+0.0400sin\q/\l] 
 where P = 0.33330Fo^2^ + 0.66670Fc^2^ 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                10760
_reflns_number_total             13403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49124b.txt
_cod_data_source_block           f:\ms057tb\struct\2\57sc
_cod_depositor_comments
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The following automatic conversions were performed:
'__chemical_name_systematic' tag replaced with
'_chemical_name_systematic'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_cell_volume        12640(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7111998