Rare earth metal complexes bearing thiophene-amido ligand: synthesis and structural characterization.
Wang, Dun; Cui, Dongmei; Miao, Wei; Li, Shihui; Huang, Baotong; Dalton transactions (Cambridge, England : 2003)  (2007) 4576–4581; doi:10.1039/b708881g

data_7006083
_publ_section_title
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 Rare earth metal complexes bearing thiophene-amido ligand: synthesis
 and structural characterization.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4576
_journal_page_last               4581
_journal_paper_doi               10.1039/b708881g
_journal_year                    2007
_chemical_formula_sum            'C44 H65 N2 O S2 Sc'
_chemical_formula_weight         747.06
_chemical_name_systematic
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?
;
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_cell_angle_gamma                90.00
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_cell_length_a                   15.1510(11)
_cell_length_b                   14.9860(11)
_cell_length_c                   19.3443(14)
_cell_measurement_temperature    187(2)
_cell_volume                     4385.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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_min       -18
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24260
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_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blok
_exptl_crystal_F_000             1616
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_refine_diff_density_max         0.414
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_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^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5164
_reflns_number_total             8659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708881g.txt
_cod_data_source_block           r117m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006083