[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>')dysprosium(III) nitrate monohydrate
Sun, Wen-Bing; Acta Crystallographica Section E 63 (2007) m1910–m1910; doi:10.1107/S160053680702795X

data_2214060
_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>')dysprosium(III)
 nitrate monohydrate
;
_journal_coeditor_code           BI2193
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1910
_journal_page_last               m1910
_journal_paper_doi               10.1107/S160053680702795X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Dy (C26 H34 N6 O2) (N O3)2] N O3, H2 O'
_chemical_formula_moiety         'C26 H34 Dy N8 O8, N O3, H2 O'
_chemical_formula_sum            'C26 H36 Dy N9 O12'
_chemical_formula_weight         829.14
_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-
\k^5^N^3^,N^6^,N^9^,O^29^,O^30^)bis(nitrato-\k^2^O,<i>O</i>')dysprosium(III)
nitrate monohydrate
;
_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
_cell_angle_alpha                96.386(3)
_cell_angle_beta                 99.094(3)
_cell_angle_gamma                118.217(3)
_cell_formula_units_Z            4
_cell_length_a                   14.005(3)
_cell_length_b                   14.045(3)
_cell_length_c                   21.896(4)
_cell_measurement_reflns_used    6195
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.51
_cell_volume                     3660.8(13)
_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      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36705
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.454
_refine_diff_density_min         -1.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     872
_refine_ls_number_reflns         14395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0514
_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^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                10889
_reflns_number_total             14395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        3661.0(13)
_cod_database_code               2214060
_cod_database_fobs_code          2214060