Systematic investigation of an array of TCNQ lanthanide complexes: synthesis, structure and magnetic properties
Zhang, Juwen; Yan, Pengfei; Li, Guangming; Hou, Guangfeng; Suda, Masayuki; Einaga, Yasuaki; Dalton Transactions  (2009) 10466–10473; doi:10.1039/b909213g

data_7002891
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_moiety
'C52 H48 La2 N16 O12, 2(C12 H4 N4), 4(H2 O), H2 O'
_chemical_formula_sum            'C76 H66 La2 N24 O17'
_chemical_formula_weight         1865.35
_chemical_name_systematic
;
?
;
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_cell_angle_beta                 102.179(2)
_cell_angle_gamma                100.520(2)
_cell_formula_units_Z            1
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_cell_length_b                   13.6725(15)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.47
_cell_measurement_theta_min      6.15
_cell_volume                     2071.0(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL-97
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_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_number            11600
_diffrn_reflns_theta_full        26.06
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_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.098
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
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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^)+(0.0837P)^2^+2.6806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
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_reflns_number_gt                6790
_reflns_number_total             7981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-1
_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 
;
_cod_original_cell_volume        2070.9(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7002891