Bis[μ-<i>N</i>-(2-oxidobenzylidene)pyridine-2-carbohydrazidato]bis[chlorido(methanol-κ<i>O</i>)erbium(III)]
Yang, Hua; Acta Crystallographica Section E 68 (2012) m580–m581; doi:10.1107/S1600536812013979

data_2234819
_publ_section_title
;
 Bis[\m-<i>N</i>-(2-oxidobenzylidene)pyridine-2-carbohydrazidato]bis[chlorido(methanol-\k<i>O</i>)erbium(III)]
;
_journal_coeditor_code           TK5069
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m580
_journal_page_last               m581
_journal_paper_doi               10.1107/S1600536812013979
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Er2 (C13 H9 N3 O2)2 Cl2 (C H4 O)2]'
_chemical_formula_moiety         'C28 H26 Cl2 Er2 N6 O6'
_chemical_formula_sum            'C28 H26 Cl2 Er2 N6 O6'
_chemical_formula_weight         947.97
_chemical_name_systematic
;
Bis[\m-<i>N</i>-(2-oxidobenzylidene)pyridine-2-
carbohydrazidato]bis[chlorido(methanol-\k<i>O</i>)erbium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.920(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5810(4)
_cell_length_b                   7.0906(3)
_cell_length_c                   22.3504(8)
_cell_measurement_reflns_used    4466
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      28.066
_cell_measurement_theta_min      2.647
_cell_volume                     1507.31(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14182
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        73.68
_diffrn_standards_interval_count 14182
_diffrn_standards_number         3732
_exptl_absorpt_coefficient_mu    5.759
_exptl_absorpt_correction_T_max  0.5449
_exptl_absorpt_correction_T_min  0.4787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                2931
_reflns_number_total             3732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5069.cif
_cod_data_source_block           I
_cod_original_cell_volume        1507.31(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234819
_cod_database_fobs_code          2234819