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_7002896
_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 H40 Ce2 N16 O12, 2(C12 H4 N4), C H4 O, 2(H2 O), H2 O'
_chemical_formula_sum            'C73 H58 Ce2 N24 O16'
_chemical_formula_weight         1807.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.51(3)
_cell_angle_beta                 101.90(3)
_cell_angle_gamma                100.78(3)
_cell_formula_units_Z            1
_cell_length_a                   11.937(2)
_cell_length_b                   13.387(3)
_cell_length_c                   13.878(3)
_cell_measurement_reflns_used    12774
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      55.19
_cell_measurement_theta_min      6.11
_cell_volume                     2008.0(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    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for
Absorption Correction Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0109(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                5490
_reflns_number_total             8834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-158
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7002896