[1,4,12,15,18,26,31,39,42,43,44-Undecaazapentacyclo[13.13.13.1^6,10^.1^20,24^.1^33,37^]tetratetraconta-4,6,8,10(44),11,18,20,22,24(43),25,31,33,35,37(42),38-pentadecaene-κ^9^<i>N</i>^4^,<i>N</i>^11^,<i>N</i>^18^,<i>N</i>^26^,<i>N</i>^31^,<i>N</i>^39^,<i>N</i>^42^,<i>N</i>^43^,<i>N</i>^44^]gadolinium(III) trichloride trihydrate
Hu, Xue-Lei; Qiu, Li; Sun, Wen-Bing; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3351–m3353; doi:10.1107/S1600536806047477

data_2211293
_publ_section_title
;[1,4,12,15,18,26,31,39,42,43,44-Undecaazapentacyclo[13.13.13.1^6,10^.1^20,24^.1^33,37^]tetratetraconta-4,6,8,10(44),11,18,20,22,24(43),25,31,33,35,37(42),38-pentadecaene-\k^9^<i>N</i>^4^,<i>N</i>^11^,<i>N</i>^18^,<i>N</i>^26^,<i>N</i>^31^,<i>N</i>^39^,<i>N</i>^42^,<i>N</i>^43^,<i>N</i>^44^]gadolinium(III)
 trichloride trihydrate
;
_journal_coeditor_code           BI2091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3351
_journal_page_last               m3353
_journal_paper_doi               10.1107/S1600536806047477
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Gd (C33 H39 N11)] Cl3, 3H2 O'
_chemical_formula_moiety         'C33 H39 Gd N11 3+, 3(Cl -), 3H2 O'
_chemical_formula_sum            'C33 H45 Cl3 Gd N11 O3'
_chemical_formula_weight         907.40
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.731(2)
_cell_length_b                   14.731
_cell_length_c                   16.043(3)
_cell_measurement_reflns_used    1324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.11
_cell_volume                     3015.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5619
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1377
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.496
_refine_ls_abs_structure_details 'Flack (1983), 581 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0362
_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^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1327
_reflns_number_total             1328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        3015.0(6)
_cod_original_sg_symbol_Hall     'R 3 2" '
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2211293
_cod_database_fobs_code          2211293