[13,27-Dimethyl-3,6,9,17,20,23-hexaazatricyclo[23.3.1.1^11,15^]triaconta-1(29),2,9,11,13,15(30),16,23,25,27-decaene-29,30-diol-κ^5^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^9^,<i>O</i>^29^,<i>O</i>^30^]bis(nitrato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III) nitrate monohydrate
Hu, Xue-Lei; Qiu, Li; Yuan, Jun; Pan, Zhi-Quan; Acta Crystallographica Section E 63 (2007) m1438–m1438; doi:10.1107/S1600536807018144

data_2213148
_publ_section_title
;[13,27-Dimethyl-3,6,9,17,20,23-hexaazatricyclo[23.3.1.1^11,15^]triaconta-1(29),2,9,11,13,15(30),16,23,25,27-decaene-29,30-diol-\k^5^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^9^,<i>O</i>^29^,<i>O</i>^30^]bis(nitrato-\k^2^<i>O</i>,<i>O</i>')gadolinium(III)
 nitrate monohydrate
;
_journal_coeditor_code           BQ2010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1438
_journal_page_last               m1438
_journal_paper_doi               10.1107/S1600536807018144
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Gd (N O3)2 (C26 H34 N6 O2)] N O3, H2 O'
_chemical_formula_moiety
'C26 H34 Gd N8 O8 +, 0.5(H1.60 O0.80), N O3 -, 0.6(H2 O)'
_chemical_formula_sum            'C26 H36 Gd N9 O12'
_chemical_formula_weight         823.89
_chemical_name_systematic
;
(13,27-Dimethyl-3,6,9,17,20,23-hexaazatricyclo[23.3.1.1^11,15^]triaconta-
1(29),2,9,11,13,15(30),16,23,25,27-decaene-29,30-diol-
N^3^,N^6^,N^9^,O^29^,O^30^)bis(nitrato-\k^2^O,O')gadolinium(III) nitrate
hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 91.769(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.764(3)
_cell_length_b                   14.298(3)
_cell_length_c                   19.804(2)
_cell_measurement_reflns_used    5110
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.63
_cell_volume                     6725.8(18)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19136
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.409
_refine_diff_density_min         -1.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0486
_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^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                4171
_reflns_number_total             6596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2010.cif
_cod_data_source_block           I
_cod_original_cell_volume        6724.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213148