Synthesis and magnetic properties of cerium macrocyclic complexes with tetramethyldibenzotetraaza[14]annulene, tmtaaH2
Walter, Marc D.; Fandos, Rosa; Andersen, Richard A.; New Journal of Chemistry 30 (2006) 1065–; doi:10.1039/b602644c

data_7052272
_publ_section_title
;
 Synthesis and magnetic properties of cerium macrocyclic complexes with
 tetramethyldibenzotetraaza[14]annulene, tmtaaH2
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1065
_journal_paper_doi               10.1039/b602644c
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         '2(C44 H44 Ce N8), C5'
_chemical_formula_sum            'C93 H88 Ce2 N16'
_chemical_formula_weight         1710.03
_chemical_name_systematic
;
?
;
_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                107.720(2)
_cell_angle_beta                 90.261(2)
_cell_angle_gamma                107.884(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4172(13)
_cell_length_b                   11.5432(13)
_cell_length_c                   16.4193(18)
_cell_measurement_reflns_used    6639
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.2
_cell_volume                     1950.1(4)
_computing_cell_refinement       'Bruker SAINT V.6.40'
_computing_data_collection       'Bruker SMART V.5.0.54D'
_computing_data_reduction        'Bruker SAINT V.6.40'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      136(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w-scan
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9863
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.8297
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.009
_refine_diff_density_min         -2.059
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0823P)^2^+1.3470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5527
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602644c.txt
_cod_data_source_block           mac2ces
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052272