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_7002892
_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
'C48 H36 Dy2 N16 O10, 2(C12 H4 N4), 4(H2 O), H4 O'
_chemical_formula_sum            'C72 H56 Dy2 N24 O15'
_chemical_formula_weight         1822.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 102.66(3)
_cell_angle_gamma                99.98(3)
_cell_formula_units_Z            1
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_cell_length_b                   13.307(3)
_cell_length_c                   13.760(3)
_cell_measurement_reflns_used    16699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.04
_cell_measurement_theta_min      6.18
_cell_volume                     1964.5(9)
_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
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19121
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.5182
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_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
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_refine_ls_number_reflns         8872
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_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0669P)^2^+3.7456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
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_reflns_number_gt                7679
_reflns_number_total             8872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-4
_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_cell_volume        1964.5(7)
_cod_database_code               7002892