Structural rearrangement through lanthanide contraction in dinuclear complexes.
Hutchings, Amy-Jayne; Habib, Fatemah; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee; Inorganic chemistry 53 (2014) 2102–2112; doi:10.1021/ic402682r

data_4337275
_publ_section_title
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 Structural rearrangement through lanthanide contraction in dinuclear
 complexes.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2102
_journal_page_last               2112
_journal_paper_doi               10.1021/ic402682r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C49.25 H46 N9 O11.25 S3 Tb2'
_chemical_formula_weight         1357.97
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 100.0090(10)
_cell_angle_gamma                105.4310(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7308(5)
_cell_length_b                   15.0179(6)
_cell_length_c                   19.0123(7)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.48
_cell_volume                     2943.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1345
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_refine_ls_R_factor_all          0.0530
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+24.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                12265
_reflns_number_total             14461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402682r_si_015.cif
_cod_data_source_block           mm174
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337275