Bis{6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-κ^2^<i>O</i>,<i>O</i>'}tris(nitrato-κ^2^<i>O</i>,<i>O</i>')holmium(III) monohydrate
Shen, Jin-Bei; Zhao, Guo-Liang; Acta Crystallographica Section E 66 (2010) m1603–m1604; doi:10.1107/S1600536810047227

data_2228501
_publ_section_title
;
 Bis{6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-\k^2^<i>O</i>,<i>O</i>'}tris(nitrato-\k^2^<i>O</i>,<i>O</i>')holmium(III)
 monohydrate
;
_journal_coeditor_code           OM2370
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1603
_journal_page_last               m1604
_journal_paper_doi               10.1107/S1600536810047227
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ho (N O3)3 (C15 H15 N O2)2], H2 O'
_chemical_formula_moiety         'C30 H30 Ho N5 O13, H2 O'
_chemical_formula_sum            'C30 H32 Ho N5 O14'
_chemical_formula_weight         851.54
_chemical_name_systematic
;
Bis{6-methoxy-2-[(4-methylphenyl)iminiomethyl]phenolate-
\k^2^<i>O</i>,<i>O</i>'}tris(nitrato-\k^2^<i>O</i>,<i>O</i>')holmium(III)
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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.862(3)
_cell_angle_beta                 101.688(3)
_cell_angle_gamma                106.270(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7646(4)
_cell_length_b                   9.9813(4)
_cell_length_c                   18.4281(11)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.17
_cell_volume                     1652.21(14)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.472
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                5426
_reflns_number_total             5775
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2370.cif
_cod_data_source_block           I
_cod_database_code               2228501
_cod_database_fobs_code          2228501