Diaquatris(nitrato-κ^2^<i>O</i>,<i>O</i>'){2,2'-[pyridine-2,6-diylbis(methyleneoxy)]dibenzaldehyde-κ<i>O</i>^1^}dysprosium(III)–2,2'-[pyridine-2,6-diylbis(methyleneoxy)]dibenzaldehyde (1/1)
Rodríguez de Luna, Sara Luisa; Elizondo, Perla; Bernès, Sylvain; Flores-Alamo, Marcos; López, Leyda E.; Acta Crystallographica Section E 68 (2012) m1239–m1240; doi:10.1107/S160053681203680X

data_2236682
_publ_section_title
;
 Diaquatris(nitrato-\k^2^<i>O</i>,<i>O</i>'){2,2'-[pyridine-2,6-diylbis(methyleneoxy)]dibenzaldehyde-\k<i>O</i>^1^}dysprosium(III)--2,2'-[pyridine-2,6-diylbis(methyleneoxy)]dibenzaldehyde
 (1/1)
;
_journal_coeditor_code           VN2050
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1239
_journal_page_last               m1240
_journal_paper_doi               10.1107/S160053681203680X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Dy (N O3)3 (C21 H17 N O4) (H2 O)2], C21 H17 N O4'
_chemical_formula_moiety         'C21 H21 Dy N4 O15, C21 H17 N O4'
_chemical_formula_sum            'C42 H38 Dy N5 O19'
_chemical_formula_weight         1079.27
_chemical_name_systematic
;
Diaquatris(nitrato-\k^2^<i>O</i>,<i>O</i>'){2,2'-[pyridine-2,6-
diylbis(methyleneoxy)]dibenzaldehyde-\k<i>O</i>^1^}dysprosium(III)--
2,2'-[pyridine-2,6-diylbis(methyleneoxy)]dibenzaldehyde (1/1)
;
_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           SHELXL97
_cell_angle_alpha                75.531(4)
_cell_angle_beta                 85.173(3)
_cell_angle_gamma                88.398(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7552(3)
_cell_length_b                   16.1249(8)
_cell_length_c                   17.7178(7)
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      25.9978
_cell_measurement_theta_min      3.4187
_cell_volume                     2137.71(16)
_computing_cell_refinement       'CrysAlis CCD (Agilent, 2010)'
_computing_data_collection       'CrysAlis CCD (Agilent, 2010)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2010)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      136(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15907
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2010); based on
expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.4285
_exptl_crystal_size_mid          0.2576
_exptl_crystal_size_min          0.1202
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.3171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                7464
_reflns_number_total             8436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2050.cif
_cod_data_source_block           I
_cod_database_code               2236682
_cod_database_fobs_code          2236682